N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

C31H29ClN4S — CID 34883125

IUPACN-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)nn4c2C(=S)Nc2cccc(Cl)c2C)CCCC3)cc1
InChIInChI=1S/C31H29ClN4S/c1-19-10-14-22(15-11-19)27-24-7-4-5-18-35-29(23-16-12-20(2)13-17-23)34-36(31(24)35)28(27)30(37)33-26-9-6-8-25(32)21(26)3/h6,8-17H,4-5,7,18H2,1-3H3,(H,33,37)
InChIKeyBMCWVRMJUHFCAY-UHFFFAOYSA-N
MW525.12 g/mol
LogP8.17
Rot. Bonds4

About N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide

N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (PubChem CID 34883125) has the molecular formula C31H29ClN4S and a molecular weight of 525.12 g/mol. Its IUPAC name is N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.

Molecular Properties

Compound NameN-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
PubChem CID34883125
Molecular FormulaC31H29ClN4S
Molecular Weight525.12 g/mol
Exact Mass524.18
IUPAC NameN-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
SMILESCc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)nn4c2C(=S)Nc2cccc(Cl)c2C)CCCC3)cc1
InChIInChI=1S/C31H29ClN4S/c1-19-10-14-22(15-11-19)27-24-7-4-5-18-35-29(23-16-12-20(2)13-17-23)34-36(31(24)35)28(27)30(37)33-26-9-6-8-25(32)21(26)3/h6,8-17H,4-5,7,18H2,1-3H3,(H,33,37)
InChIKeyBMCWVRMJUHFCAY-UHFFFAOYSA-N
XLogP8.17
TPSA34.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.12
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dichlorophenyl)-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3619452
6-(4-chlorophenyl)-N-(2-fluorophenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2380449
2-(4-chlorophenyl)-N-(2,5-dimethoxyphenyl)-6-(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 4649262
6-(4-bromophenyl)-2-[(3-chloro-2-methylanilino)methyl]-N-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129289
6-(4-chlorophenyl)-N-(4-ethylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 34637933
N-[4-(difluoromethylsulfanyl)phenyl]-6-(4-methylphenyl)-2-phenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 2338372
6-(4-chlorophenyl)-N-(4-ethoxyphenyl)-2-(4-methoxyphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 3927018
6-(4-chlorophenyl)-N-(2,5-dimethylphenyl)-2-[(4-fluoroanilino)methyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 16761418
2-(4-bromophenyl)-N-(2,3-dimethylphenyl)-6-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 45129372
6-(4-methoxyphenyl)-N,2-diphenyl-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carboxamide
CID 3758094
6-(3,4-dichlorophenyl)-2-(4-methylphenyl)-N-phenyl-1,4-diazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 5301989
6-(4-chlorophenyl)-2-(3-morpholin-4-ylsulfonylphenyl)-N-[(1R)-1-phenylethyl]-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide
CID 99670724

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The IUPAC name of N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide (CID 34883125) is N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide.
What is the SMILES notation for N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The canonical SMILES for N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is Cc1ccc(-c2c3c4n(c(-c5ccc(C)cc5)nn4c2C(=S)Nc2cccc(Cl)c2C)CCCC3)cc1.
What is the InChIKey of N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
The InChIKey is BMCWVRMJUHFCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClN4S/c1-19-10-14-22(15-11-19)27-24-7-4-5-18-35-29(23-16-12-20(2)13-17-23)34-36(31(24)35)28(27)30(37)33-26-9-6-8-25(32)21(26)3/h6,8-17H,4-5,7,18H2,1-3H3,(H,33,37).
What are the key properties of N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide?
N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide has a molecular weight of 525.12 g/mol, XLogP of 8.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-methylphenyl)-2,6-bis(4-methylphenyl)-1,3,4-triazatricyclo[5.4.1.04,12]dodeca-2,5,7(12)-triene-5-carbothioamide is sourced from PubChem (CID 34883125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).