2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide

C12H15ClN2S — CID 62947448

IUPAC2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCC2)cc1Cl
InChIInChI=1S/C12H15ClN2S/c13-11-6-9(4-5-10(11)12(14)16)15-7-8-2-1-3-8/h4-6,8,15H,1-3,7H2,(H2,14,16)
InChIKeyGYAQICJCQDUVLK-UHFFFAOYSA-N
MW254.79 g/mol
LogP3.19
Rot. Bonds4

About 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide

2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide (PubChem CID 62947448) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide.

Molecular Properties

Compound Name2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
PubChem CID62947448
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide
SMILESNC(=S)c1ccc(NCC2CCC2)cc1Cl
InChIInChI=1S/C12H15ClN2S/c13-11-6-9(4-5-10(11)12(14)16)15-7-8-2-1-3-8/h4-6,8,15H,1-3,7H2,(H2,14,16)
InChIKeyGYAQICJCQDUVLK-UHFFFAOYSA-N
XLogP3.19
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 53.19
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

4-(cyclopropylmethylamino)-2-methylbenzenecarbothioamide
CID 81278832
2-chloro-4-(1,4-dioxan-2-ylmethylamino)benzenecarbothioamide
CID 62947117
2-chloro-4-[2-(1-methylpiperidin-4-yl)ethylamino]benzenecarbothioamide
CID 114515849
2-chloro-4-[(3-methylcyclohexyl)methylamino]benzoic acid
CID 114131828
2-chloro-4-(3,3,3-trifluoropropylamino)benzenecarbothioamide
CID 63226817
2-chloro-4-(2-methylpropylamino)benzenecarbothioamide
CID 62948609
2-chloro-4-[(4-chlorophenyl)methylamino]benzenecarbothioamide
CID 62947444
2-chloro-4-[(4-hydroxycyclohexyl)methylamino]benzoic acid
CID 106137645
2-methyl-4-[(1-methylpiperidin-3-yl)methylamino]benzenecarbothioamide
CID 81276733
3-chloro-N-(cyclooctylmethyl)-4-fluoroaniline
CID 114207702
2-chloro-4-[(4-ethylmorpholin-2-yl)methylamino]benzenecarbothioamide
CID 114400165
2-(4-carbamothioyl-3-chloroanilino)ethylurea
CID 83121142

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
The IUPAC name of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide (CID 62947448) is 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide.
What is the SMILES notation for 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
The canonical SMILES for 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide is NC(=S)c1ccc(NCC2CCC2)cc1Cl.
What is the InChIKey of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
The InChIKey is GYAQICJCQDUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c13-11-6-9(4-5-10(11)12(14)16)15-7-8-2-1-3-8/h4-6,8,15H,1-3,7H2,(H2,14,16).
What are the key properties of 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide?
2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(cyclobutylmethylamino)benzenecarbothioamide is sourced from PubChem (CID 62947448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).