N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide

C14H20N2OS — CID 61121189

IUPACN-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
SMILESCCC(CC)(NC(=O)c1ccc(C)cc1)C(N)=S
InChIInChI=1S/C14H20N2OS/c1-4-14(5-2,13(15)18)16-12(17)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyKOHOJFPQPXUUDX-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.57
Rot. Bonds5

About N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide

N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide (PubChem CID 61121189) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide.

Molecular Properties

Compound NameN-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
PubChem CID61121189
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC NameN-(3-carbamothioylpentan-3-yl)-4-methylbenzamide
SMILESCCC(CC)(NC(=O)c1ccc(C)cc1)C(N)=S
InChIInChI=1S/C14H20N2OS/c1-4-14(5-2,13(15)18)16-12(17)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,18)(H,16,17)
InChIKeyKOHOJFPQPXUUDX-UHFFFAOYSA-N
XLogP2.57
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.57
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-carbamothioylpentan-3-yl)-4-iodobenzamide
CID 61119230
N-(3-carbamothioylpentan-3-yl)-2,6-dihydroxybenzamide
CID 107688677
N-(3-carbamothioylpentan-3-yl)-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62199395
N-(3-carbamothioylpentan-3-yl)-3-methylfuran-2-carboxamide
CID 61120193
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
3-bromo-N-(3-carbamothioylpentan-3-yl)-5-fluorobenzamide
CID 61121402
N-(3-carbamothioylpentan-3-yl)-3-propan-2-yloxybenzamide
CID 62920330
N-(3-carbamothioylpentan-3-yl)-4,5-dimethylthiophene-2-carboxamide
CID 65238698
ethane;4-methylbenzohydrazide
CID 143952809
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
N-(1-amino-2-methyl-1-sulfanylidenebutan-2-yl)-4-(dimethylamino)benzamide
CID 61120770
N-(3-carbamothioylpentan-3-yl)-5-fluoropyridine-2-carboxamide
CID 104638560

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide?
The IUPAC name of N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide (CID 61121189) is N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide.
What is the SMILES notation for N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide?
The canonical SMILES for N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide is CCC(CC)(NC(=O)c1ccc(C)cc1)C(N)=S.
What is the InChIKey of N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide?
The InChIKey is KOHOJFPQPXUUDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-4-14(5-2,13(15)18)16-12(17)11-8-6-10(3)7-9-11/h6-9H,4-5H2,1-3H3,(H2,15,18)(H,16,17).
What are the key properties of N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide?
N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide has a molecular weight of 264.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-carbamothioylpentan-3-yl)-4-methylbenzamide is sourced from PubChem (CID 61121189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).