1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea

C21H25Cl2N3S — CID 2803925

IUPAC1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea
SMILESCc1c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc2c(c1N)C(C)(C)CC2(C)C
InChIInChI=1S/C21H25Cl2N3S/c1-11-16(26-19(27)25-12-6-7-14(22)15(23)8-12)9-13-17(18(11)24)21(4,5)10-20(13,2)3/h6-9H,10,24H2,1-5H3,(H2,25,26,27)
InChIKeyBUTQAUVNQZMRGO-UHFFFAOYSA-N
MW422.43 g/mol
LogP6.65
Rot. Bonds2

About 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea

1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea (PubChem CID 2803925) has the molecular formula C21H25Cl2N3S and a molecular weight of 422.43 g/mol. Its IUPAC name is 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea.

Molecular Properties

Compound Name1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea
PubChem CID2803925
Molecular FormulaC21H25Cl2N3S
Molecular Weight422.43 g/mol
Exact Mass421.11
IUPAC Name1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea
SMILESCc1c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc2c(c1N)C(C)(C)CC2(C)C
InChIInChI=1S/C21H25Cl2N3S/c1-11-16(26-19(27)25-12-6-7-14(22)15(23)8-12)9-13-17(18(11)24)21(4,5)10-20(13,2)3/h6-9H,10,24H2,1-5H3,(H2,25,26,27)
InChIKeyBUTQAUVNQZMRGO-UHFFFAOYSA-N
XLogP6.65
TPSA50.08 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.43
LogP ≤ 56.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,3-bis(3,4-dichlorophenyl)thiourea
CID 4763349
N-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)acetamide
CID 75365500
1-(3,4-dichlorophenyl)-3-(5-fluoro-2-methylphenyl)thiourea
CID 4225597
1-(3,4-dichlorophenyl)-3-[2-(2,5-dimethylpyrrol-1-yl)phenyl]thiourea
CID 127042527
1-(3,4-dichlorophenyl)-3-(3-fluoro-4-methylphenyl)thiourea
CID 17383573
1-(4-amino-3,5-dichlorophenyl)-3-(3,4-dimethylphenyl)thiourea
CID 27000952
1-(2,6-dichloro-3-methylphenyl)-3-(3,4-dichlorophenyl)thiourea
CID 4150337
2-[(3,4-dichlorophenyl)carbamothioylamino]benzamide
CID 3658903
1-(3-chloro-2-methylphenyl)-3-(2,3-dihydro-1H-inden-5-yl)thiourea
CID 19648896
5-chloro-1,1,3,3,6-pentamethyl-2H-inden-4-amine
CID 173444722
1-(3,4-dichlorophenyl)-3-(3-methylsulfanylphenyl)thiourea
CID 2439903
1-(3,4-dichlorophenyl)-3-(2,5-difluorophenyl)thiourea
CID 17380627

Frequently Asked Questions

What is the IUPAC name of 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea?
The IUPAC name of 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea (CID 2803925) is 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea.
What is the SMILES notation for 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea?
The canonical SMILES for 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea is Cc1c(NC(=S)Nc2ccc(Cl)c(Cl)c2)cc2c(c1N)C(C)(C)CC2(C)C.
What is the InChIKey of 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea?
The InChIKey is BUTQAUVNQZMRGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3S/c1-11-16(26-19(27)25-12-6-7-14(22)15(23)8-12)9-13-17(18(11)24)21(4,5)10-20(13,2)3/h6-9H,10,24H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea?
1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea has a molecular weight of 422.43 g/mol, XLogP of 6.65, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-amino-1,1,3,3,6-pentamethyl-2H-inden-5-yl)-3-(3,4-dichlorophenyl)thiourea is sourced from PubChem (CID 2803925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).