5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide

C12H15ClN2S — CID 62493684

IUPAC5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(CC1CC1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C12H15ClN2S/c1-15(7-8-2-3-8)11-5-4-9(13)6-10(11)12(14)16/h4-6,8H,2-3,7H2,1H3,(H2,14,16)
InChIKeyIBYZNARLCHLHDL-UHFFFAOYSA-N
MW254.79 g/mol
LogP2.82
Rot. Bonds4

About 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide

5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide (PubChem CID 62493684) has the molecular formula C12H15ClN2S and a molecular weight of 254.79 g/mol. Its IUPAC name is 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
PubChem CID62493684
Molecular FormulaC12H15ClN2S
Molecular Weight254.79 g/mol
Exact Mass254.06
IUPAC Name5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide
SMILESCN(CC1CC1)c1ccc(Cl)cc1C(N)=S
InChIInChI=1S/C12H15ClN2S/c1-15(7-8-2-3-8)11-5-4-9(13)6-10(11)12(14)16/h4-6,8H,2-3,7H2,1H3,(H2,14,16)
InChIKeyIBYZNARLCHLHDL-UHFFFAOYSA-N
XLogP2.82
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.79
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[cyclopropylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 76944528
5-chloro-2-[cyclopropyl(cyclopropylmethyl)amino]benzenecarbothioamide
CID 64521354
5-chloro-2-[2-hydroxypropyl(methyl)amino]benzenecarbothioamide
CID 62493541
5-chloro-2-[methyl(3-methylbutyl)amino]benzenecarbothioamide
CID 62494542
5-chloro-2-[(3-chlorophenyl)methyl-methylamino]benzenecarbothioamide
CID 63518374
2-[cyclohexylmethyl(methyl)amino]benzenecarbothioamide
CID 54948078
2-[(4-bromophenyl)methyl-methylamino]-5-chlorobenzenecarbothioamide
CID 63518893
5-chloro-2-[methyl(2-propan-2-yloxyethyl)amino]benzenecarbothioamide
CID 81056708
4-chloro-2-[(4-ethylcyclohexyl)-methylamino]benzenecarbothioamide
CID 63518376
5-chloro-2-[methyl(2-pyridin-4-ylethyl)amino]benzenecarbothioamide
CID 62492674
5-chloro-2-[methyl-(3-methylcyclohexyl)amino]benzenecarbothioamide
CID 63520647
4-chloro-2-[cyclopentylmethyl(methyl)amino]-N'-hydroxybenzenecarboximidamide
CID 77002613

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide?
The IUPAC name of 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide (CID 62493684) is 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide.
What is the SMILES notation for 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide?
The canonical SMILES for 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide is CN(CC1CC1)c1ccc(Cl)cc1C(N)=S.
What is the InChIKey of 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide?
The InChIKey is IBYZNARLCHLHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2S/c1-15(7-8-2-3-8)11-5-4-9(13)6-10(11)12(14)16/h4-6,8H,2-3,7H2,1H3,(H2,14,16).
What are the key properties of 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide?
5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide has a molecular weight of 254.79 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[cyclopropylmethyl(methyl)amino]benzenecarbothioamide is sourced from PubChem (CID 62493684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).