N-methylbenzenecarbothioamide

C8H9NS — CID 3034652

IUPACN-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccccc1
InChIInChI=1S/C8H9NS/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyVXQROEXTWNTASQ-UHFFFAOYSA-N
MW151.23 g/mol
LogP1.58
Rot. Bonds1

About N-methylbenzenecarbothioamide

N-methylbenzenecarbothioamide (PubChem CID 3034652) has the molecular formula C8H9NS and a molecular weight of 151.23 g/mol. Its IUPAC name is N-methylbenzenecarbothioamide.

Molecular Properties

Compound NameN-methylbenzenecarbothioamide
PubChem CID3034652
Molecular FormulaC8H9NS
Molecular Weight151.23 g/mol
Exact Mass151.05
IUPAC NameN-methylbenzenecarbothioamide
SMILESCNC(=S)c1ccccc1
InChIInChI=1S/C8H9NS/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10)
InChIKeyVXQROEXTWNTASQ-UHFFFAOYSA-N
XLogP1.58
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.23
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-Methylbenzylamine
CID 7669
Thiobenzamide
CID 683563
Dibenzylamine
CID 7656
N,N'-Dibenzylthiourea
CID 838375
Dibenzylrubeanic acid
CID 678653
Isopropylbenzylamine
CID 66024
N-Ethylbenzylamine
CID 84352
N-(1,1-Dimethylethyl)benzenemethanamine
CID 76908
Carbamic acid, benzyldithio-, monosodium salt
CID 23686905
N-(Phenylmethyl)thiourea
CID 737375
N-2-Propyn-1-ylbenzenemethanamine
CID 99277
N-Propylbenzylamine
CID 74850

Frequently Asked Questions

What is the IUPAC name of N-methylbenzenecarbothioamide?
The IUPAC name of N-methylbenzenecarbothioamide (CID 3034652) is N-methylbenzenecarbothioamide.
What is the SMILES notation for N-methylbenzenecarbothioamide?
The canonical SMILES for N-methylbenzenecarbothioamide is CNC(=S)c1ccccc1.
What is the InChIKey of N-methylbenzenecarbothioamide?
The InChIKey is VXQROEXTWNTASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NS/c1-9-8(10)7-5-3-2-4-6-7/h2-6H,1H3,(H,9,10).
What are the key properties of N-methylbenzenecarbothioamide?
N-methylbenzenecarbothioamide has a molecular weight of 151.23 g/mol, XLogP of 1.58, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-methylbenzenecarbothioamide is sourced from PubChem (CID 3034652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).