N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide

C17H18N2OS — CID 62365344

IUPACN-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)Nc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C17H18N2OS/c1-12-3-2-4-13(11-12)5-10-16(20)19-15-8-6-14(7-9-15)17(18)21/h2-4,6-9,11H,5,10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyPZIGZSWMRNAFPT-UHFFFAOYSA-N
MW298.41 g/mol
LogP3.20
Rot. Bonds5

About N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide

N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide (PubChem CID 62365344) has the molecular formula C17H18N2OS and a molecular weight of 298.41 g/mol. Its IUPAC name is N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide.

Molecular Properties

Compound NameN-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
PubChem CID62365344
Molecular FormulaC17H18N2OS
Molecular Weight298.41 g/mol
Exact Mass298.11
IUPAC NameN-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
SMILESCc1cccc(CCC(=O)Nc2ccc(C(N)=S)cc2)c1
InChIInChI=1S/C17H18N2OS/c1-12-3-2-4-13(11-12)5-10-16(20)19-15-8-6-14(7-9-15)17(18)21/h2-4,6-9,11H,5,10H2,1H3,(H2,18,21)(H,19,20)
InChIKeyPZIGZSWMRNAFPT-UHFFFAOYSA-N
XLogP3.20
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.41
LogP ≤ 53.20
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

N-(3-carbamothioylphenyl)-3-(3-methylphenyl)propanamide
CID 62365693
N-(4-carbamothioylphenyl)-2-(3-methylphenyl)acetamide
CID 62387543
N-[4-[(2-cyanoacetyl)amino]phenyl]-3-(3-methylphenyl)propanamide
CID 108922603
N-[4-(2-chloroethyl)phenyl]-3-(3-methylphenyl)propanamide
CID 114299156
4-[2-(3-methylphenyl)ethylamino]benzenecarbothioamide
CID 62314669
N-(3-amino-4-methylphenyl)-3-(3-methylphenyl)propanamide
CID 62058474
N-(4-carbamothioylphenyl)-4-phenylbutanamide
CID 28939713
N-(3,5-dimethoxyphenyl)-3-(3-methylphenyl)propanamide
CID 51276940
N-(3,5-dichloro-4-hydroxyphenyl)-3-(3-methylphenyl)propanamide
CID 82881123
N-(3-amino-5-fluorophenyl)-3-(3-methylphenyl)propanamide
CID 107333898
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(3-methylphenyl)propanamide
CID 51276703
N-[4-(4-acetylpiperazin-1-yl)phenyl]-3-(3-methylphenyl)propanamide
CID 110673093

Frequently Asked Questions

What is the IUPAC name of N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide?
The IUPAC name of N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide (CID 62365344) is N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide.
What is the SMILES notation for N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide?
The canonical SMILES for N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide is Cc1cccc(CCC(=O)Nc2ccc(C(N)=S)cc2)c1.
What is the InChIKey of N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide?
The InChIKey is PZIGZSWMRNAFPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2OS/c1-12-3-2-4-13(11-12)5-10-16(20)19-15-8-6-14(7-9-15)17(18)21/h2-4,6-9,11H,5,10H2,1H3,(H2,18,21)(H,19,20).
What are the key properties of N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide?
N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide has a molecular weight of 298.41 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-carbamothioylphenyl)-3-(3-methylphenyl)propanamide is sourced from PubChem (CID 62365344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).