4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide

C12H16N2S — CID 81278832

IUPAC4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(NCC2CC2)ccc1C(N)=S
InChIInChI=1S/C12H16N2S/c1-8-6-10(14-7-9-2-3-9)4-5-11(8)12(13)15/h4-6,9,14H,2-3,7H2,1H3,(H2,13,15)
InChIKeyNMWGNYXELYMQJA-UHFFFAOYSA-N
MW220.34 g/mol
LogP2.45
Rot. Bonds4

About 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide

4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide (PubChem CID 81278832) has the molecular formula C12H16N2S and a molecular weight of 220.34 g/mol. Its IUPAC name is 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide.

Molecular Properties

Compound Name4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
PubChem CID81278832
Molecular FormulaC12H16N2S
Molecular Weight220.34 g/mol
Exact Mass220.10
IUPAC Name4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
SMILESCc1cc(NCC2CC2)ccc1C(N)=S
InChIInChI=1S/C12H16N2S/c1-8-6-10(14-7-9-2-3-9)4-5-11(8)12(13)15/h4-6,9,14H,2-3,7H2,1H3,(H2,13,15)
InChIKeyNMWGNYXELYMQJA-UHFFFAOYSA-N
XLogP2.45
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 52.45
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-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733
2-methyl-4-(piperidin-4-ylmethylamino)benzamide
CID 81279242
4-(2-cyclohexylethylamino)-2-methylbenzenecarbothioamide
CID 81276546
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
CID 62947448
2-methyl-4-[2-(3-methylcyclohexyl)ethylamino]benzenecarbothioamide
CID 81277917
2-fluoro-4-[(1-methylpiperidin-4-yl)methylamino]benzenecarbothioamide
CID 115368186
2-methyl-4-(2,2,2-trifluoroethylamino)benzenecarbothioamide
CID 81278451
4-[(4-methylcyclohexyl)methylamino]benzenecarbothioamide
CID 63243559
4-(cyclopentylamino)-2-methylbenzenecarbothioamide
CID 81278916
4-[(1-methoxy-2-methylpropan-2-yl)amino]-2-methylbenzenecarbothioamide
CID 113470481
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
2-methyl-4-[(4-methylphenyl)methylamino]benzenecarbothioamide
CID 81278781

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide?
The IUPAC name of 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide (CID 81278832) is 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide.
What is the SMILES notation for 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide?
The canonical SMILES for 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide is Cc1cc(NCC2CC2)ccc1C(N)=S.
What is the InChIKey of 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide?
The InChIKey is NMWGNYXELYMQJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2S/c1-8-6-10(14-7-9-2-3-9)4-5-11(8)12(13)15/h4-6,9,14H,2-3,7H2,1H3,(H2,13,15).
What are the key properties of 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide?
4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide has a molecular weight of 220.34 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide is sourced from PubChem (CID 81278832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).