2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide

C16H24N2S — CID 55224049

IUPAC2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
SMILESCCC1CCCCC1Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H24N2S/c1-3-12-6-4-5-7-14(12)18-15-10-11(2)8-9-13(15)16(17)19/h8-10,12,14,18H,3-7H2,1-2H3,(H2,17,19)
InChIKeyDQDNZSBKUIJYPF-UHFFFAOYSA-N
MW276.45 g/mol
LogP4.01
Rot. Bonds4

About 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide

2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide (PubChem CID 55224049) has the molecular formula C16H24N2S and a molecular weight of 276.45 g/mol. Its IUPAC name is 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide.

Molecular Properties

Compound Name2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
PubChem CID55224049
Molecular FormulaC16H24N2S
Molecular Weight276.45 g/mol
Exact Mass276.17
IUPAC Name2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide
SMILESCCC1CCCCC1Nc1cc(C)ccc1C(N)=S
InChIInChI=1S/C16H24N2S/c1-3-12-6-4-5-7-14(12)18-15-10-11(2)8-9-13(15)16(17)19/h8-10,12,14,18H,3-7H2,1-2H3,(H2,17,19)
InChIKeyDQDNZSBKUIJYPF-UHFFFAOYSA-N
XLogP4.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.45
LogP ≤ 54.01
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

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CID 66759
Metapramine
CID 65700
4,7-Dimethylquinoline-2-thiol
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1-Benzyl-3-(2,5-dimethylphenyl)thiourea
CID 820144
N,N'-Ethylenedi-m-toluidine
CID 81493
3-[(2,5-Dimethylphenyl)amino]propanenitrile
CID 2416544
1-(2,5-Xylyl)piperazine
CID 70542
N-(Alpha-allylbenzyl)aniline
CID 478545
n-Desmethyltrimipramine
CID 160632
1-(2,3-Dimethylphenyl)-3-(2-phenylethyl)thiourea
CID 800320
N-cyclohexyl-4-(diethylamino)benzenecarbothioamide
CID 1263105
N-benzyl-4-(diethylamino)benzenecarbothioamide
CID 1519978

Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide?
The IUPAC name of 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide (CID 55224049) is 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide.
What is the SMILES notation for 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide?
The canonical SMILES for 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide is CCC1CCCCC1Nc1cc(C)ccc1C(N)=S.
What is the InChIKey of 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide?
The InChIKey is DQDNZSBKUIJYPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2S/c1-3-12-6-4-5-7-14(12)18-15-10-11(2)8-9-13(15)16(17)19/h8-10,12,14,18H,3-7H2,1-2H3,(H2,17,19).
What are the key properties of 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide?
2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide has a molecular weight of 276.45 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethylcyclohexyl)amino]-4-methylbenzenecarbothioamide is sourced from PubChem (CID 55224049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).