5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide

C17H20N2OS — CID 107928500

IUPAC5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(OC(C)C)cc2)c(C(N)=S)c1
InChIInChI=1S/C17H20N2OS/c1-11(2)20-14-7-5-13(6-8-14)19-16-9-4-12(3)10-15(16)17(18)21/h4-11,19H,1-3H3,(H2,18,21)
InChIKeyXMSVACXZNNAMNJ-UHFFFAOYSA-N
MW300.43 g/mol
LogP4.16
Rot. Bonds5

About 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide

5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide (PubChem CID 107928500) has the molecular formula C17H20N2OS and a molecular weight of 300.43 g/mol. Its IUPAC name is 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide.

Molecular Properties

Compound Name5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
PubChem CID107928500
Molecular FormulaC17H20N2OS
Molecular Weight300.43 g/mol
Exact Mass300.13
IUPAC Name5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide
SMILESCc1ccc(Nc2ccc(OC(C)C)cc2)c(C(N)=S)c1
InChIInChI=1S/C17H20N2OS/c1-11(2)20-14-7-5-13(6-8-14)19-16-9-4-12(3)10-15(16)17(18)21/h4-11,19H,1-3H3,(H2,18,21)
InChIKeyXMSVACXZNNAMNJ-UHFFFAOYSA-N
XLogP4.16
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.43
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3,4-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107928397
5-methyl-2-(4-propan-2-yloxyanilino)benzonitrile
CID 107926997
2-(4-fluoro-3-methylanilino)-5-methylbenzenecarbothioamide
CID 107928920
2-[2-(difluoromethoxy)anilino]-5-methylbenzenecarbothioamide
CID 107928513
4-methoxy-2-(4-methylanilino)benzenecarbothioamide
CID 81306668
2-(2,6-dichloroanilino)-5-methylbenzenecarbothioamide
CID 107929067
2-amino-5-methyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 62510532
5-chloro-2-(2-fluoro-4-methylanilino)benzenecarbothioamide
CID 63518880
2-(2-methoxypropylamino)-5-methylbenzenecarbothioamide
CID 107929339
3-(4-propan-2-yloxyanilino)pyrazine-2-carbothioamide
CID 62684953
5-bromo-2-(4-ethoxyanilino)benzenecarbothioamide
CID 114891148
(4-propan-2-yloxyphenyl)thiourea;hydrochloride
CID 139878067

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide?
The IUPAC name of 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide (CID 107928500) is 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide.
What is the SMILES notation for 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide?
The canonical SMILES for 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide is Cc1ccc(Nc2ccc(OC(C)C)cc2)c(C(N)=S)c1.
What is the InChIKey of 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide?
The InChIKey is XMSVACXZNNAMNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2OS/c1-11(2)20-14-7-5-13(6-8-14)19-16-9-4-12(3)10-15(16)17(18)21/h4-11,19H,1-3H3,(H2,18,21).
What are the key properties of 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide?
5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide has a molecular weight of 300.43 g/mol, XLogP of 4.16, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(4-propan-2-yloxyanilino)benzenecarbothioamide is sourced from PubChem (CID 107928500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).