N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide

C16H24N2OS — CID 107805667

IUPACN-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
SMILESCc1cccc(NC(=O)CC(C)C(C)(C)C)c1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-10-7-6-8-12(14(10)15(17)20)18-13(19)9-11(2)16(3,4)5/h6-8,11H,9H2,1-5H3,(H2,17,20)(H,18,19)
InChIKeyHWCYAFPWIMIFHO-UHFFFAOYSA-N
MW292.45 g/mol
LogP3.64
Rot. Bonds4

About N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide

N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide (PubChem CID 107805667) has the molecular formula C16H24N2OS and a molecular weight of 292.45 g/mol. Its IUPAC name is N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide.

Molecular Properties

Compound NameN-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
PubChem CID107805667
Molecular FormulaC16H24N2OS
Molecular Weight292.45 g/mol
Exact Mass292.16
IUPAC NameN-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide
SMILESCc1cccc(NC(=O)CC(C)C(C)(C)C)c1C(N)=S
InChIInChI=1S/C16H24N2OS/c1-10-7-6-8-12(14(10)15(17)20)18-13(19)9-11(2)16(3,4)5/h6-8,11H,9H2,1-5H3,(H2,17,20)(H,18,19)
InChIKeyHWCYAFPWIMIFHO-UHFFFAOYSA-N
XLogP3.64
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.45
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2-carbamothioyl-3-methylphenyl)urea
CID 107798936
2-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834812
N-(2-carbamothioyl-3-methylphenyl)-2-(2-fluorophenyl)acetamide
CID 107805598
3-(2-carbamothioyl-3-methylphenyl)-1,1-diethylurea
CID 107798930
2-(2,2-dimethylpropylsulfonylamino)-6-methylbenzenecarbothioamide
CID 107799135
N-(2-carbamothioyl-3-methylphenyl)-2-(3-ethoxycyclobutyl)acetamide
CID 107805706
N-(2-carbamothioyl-3-methylphenyl)benzamide
CID 107805642
N-(2-acetylphenyl)-3,4,4-trimethylpentanamide
CID 63823020
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]-3,3-dimethylbutanamide
CID 107800916
4-methyl-3-(3,4,4-trimethylpentanoylamino)benzoic acid
CID 63834626
N-[2-[(Z)-N'-hydroxycarbamimidoyl]-3-methylphenyl]propanamide
CID 107800793
2-[(3-amino-3-methylbutanoyl)amino]-6-methylbenzoic acid
CID 64676890

Frequently Asked Questions

What is the IUPAC name of N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide?
The IUPAC name of N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide (CID 107805667) is N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide.
What is the SMILES notation for N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide?
The canonical SMILES for N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide is Cc1cccc(NC(=O)CC(C)C(C)(C)C)c1C(N)=S.
What is the InChIKey of N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide?
The InChIKey is HWCYAFPWIMIFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2OS/c1-10-7-6-8-12(14(10)15(17)20)18-13(19)9-11(2)16(3,4)5/h6-8,11H,9H2,1-5H3,(H2,17,20)(H,18,19).
What are the key properties of N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide?
N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide has a molecular weight of 292.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-carbamothioyl-3-methylphenyl)-3,4,4-trimethylpentanamide is sourced from PubChem (CID 107805667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).