2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide

C19H29N3OS — CID 11930832

IUPAC2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=S)N[C@@H]2CCCC[C@H]2C)c(C)c1
InChIInChI=1S/C19H29N3OS/c1-12-9-14(3)18(15(4)10-12)22-17(23)11-20-19(24)21-16-8-6-5-7-13(16)2/h9-10,13,16H,5-8,11H2,1-4H3,(H,22,23)(H2,20,21,24)/t13-,16-/m1/s1
InChIKeyYXGAJVGNVVJZGM-CZUORRHYSA-N
MW347.53 g/mol
LogP3.59
Rot. Bonds4

About 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide

2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 11930832) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID11930832
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC Name2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CNC(=S)N[C@@H]2CCCC[C@H]2C)c(C)c1
InChIInChI=1S/C19H29N3OS/c1-12-9-14(3)18(15(4)10-12)22-17(23)11-20-19(24)21-16-8-6-5-7-13(16)2/h9-10,13,16H,5-8,11H2,1-4H3,(H,22,23)(H2,20,21,24)/t13-,16-/m1/s1
InChIKeyYXGAJVGNVVJZGM-CZUORRHYSA-N
XLogP3.59
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(1S,2S)-2-methylcyclohexyl]-2-[methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]amino]acetamide
CID 11939314
N-(2-bromophenyl)-2-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]acetamide
CID 8788475
2-(ethylcarbamothioylamino)-N-(2,4,6-trimethylphenyl)acetamide
CID 8676937
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309
1-(3,5-dimethylphenyl)-3-[(1R,2R)-2-methylcyclohexyl]thiourea
CID 8616302
1-(2,4-dimethylphenyl)-3-[[(1S,2R)-2-methylcyclohexyl]carbamothioylamino]thiourea
CID 8617074
2-[4-[2-(2,6-dimethylanilino)-2-oxoethyl]piperazine-1,4-diium-1-yl]-N-[(1S,2R)-2-methylcyclohexyl]acetamide
CID 8744449
N-[(1R,2R)-2-methylcyclohexyl]-2-(2,4,6-trimethylphenoxy)acetamide
CID 9404813
methyl 4-methyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzoate
CID 8659762
2-(cyclopropylcarbamothioylamino)-N-(2,6-dimethylphenyl)acetamide
CID 8790894
2-cyclopentyl-N-[(2,4,6-trimethylphenyl)carbamothioyl]acetamide
CID 54786405
2-(3,4-dimethylphenyl)-N-(2-methylcyclohexyl)acetamide
CID 18157580

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide (CID 11930832) is 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CNC(=S)N[C@@H]2CCCC[C@H]2C)c(C)c1.
What is the InChIKey of 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is YXGAJVGNVVJZGM-CZUORRHYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-12-9-14(3)18(15(4)10-12)22-17(23)11-20-19(24)21-16-8-6-5-7-13(16)2/h9-10,13,16H,5-8,11H2,1-4H3,(H,22,23)(H2,20,21,24)/t13-,16-/m1/s1.
What are the key properties of 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 347.53 g/mol, XLogP of 3.59, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]-N-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 11930832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).