N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide

C19H29N3OS — CID 8629370

IUPACN,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C19H29N3OS/c1-4-22(5-2)18(23)15-10-8-11-16(13-15)20-19(24)21-17-12-7-6-9-14(17)3/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3,(H2,20,21,24)/t14-,17-/m1/s1
InChIKeyXJYOTICDRYQPSI-RHSMWYFYSA-N
MW347.53 g/mol
LogP4.03
Rot. Bonds5

About N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide

N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide (PubChem CID 8629370) has the molecular formula C19H29N3OS and a molecular weight of 347.53 g/mol. Its IUPAC name is N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide
PubChem CID8629370
Molecular FormulaC19H29N3OS
Molecular Weight347.53 g/mol
Exact Mass347.20
IUPAC NameN,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide
SMILESCCN(CC)C(=O)c1cccc(NC(=S)N[C@@H]2CCCC[C@H]2C)c1
InChIInChI=1S/C19H29N3OS/c1-4-22(5-2)18(23)15-10-8-11-16(13-15)20-19(24)21-17-12-7-6-9-14(17)3/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3,(H2,20,21,24)/t14-,17-/m1/s1
InChIKeyXJYOTICDRYQPSI-RHSMWYFYSA-N
XLogP4.03
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.53
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(cyclopropylcarbamothioylamino)-N,N-diethylbenzamide
CID 8629357
3-[(2-methylcyclohexyl)carbamoylamino]-N-propylbenzamide
CID 47034013
1-N,4-N-bis[3-(diethylcarbamoyl)phenyl]cyclohexane-1,4-dicarboxamide
CID 17195088
1-(2-methylcyclohexyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 19652578
N,N-diethyl-3-[[2-[(2R)-2-methylpiperidin-1-ium-1-yl]acetyl]amino]benzamide
CID 8623367
3-(cyclohexylmethylamino)-N,N-diethylbenzamide
CID 43081416
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 11930366
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
N-(3-amino-3-oxopropyl)-3-[[(1R,2S)-2-methylcyclohexyl]carbamoylamino]benzamide
CID 95291754
3-[(4-bromobenzoyl)carbamothioylamino]-N,N-diethylbenzamide
CID 54791581
N,N-diethyl-3-(methylcarbamoylamino)benzamide
CID 47173763
3-(2-bicyclo[2.2.1]heptanylamino)-N,N-diethylbenzamide
CID 61309718

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide?
The IUPAC name of N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide (CID 8629370) is N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide.
What is the SMILES notation for N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide?
The canonical SMILES for N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide is CCN(CC)C(=O)c1cccc(NC(=S)N[C@@H]2CCCC[C@H]2C)c1.
What is the InChIKey of N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide?
The InChIKey is XJYOTICDRYQPSI-RHSMWYFYSA-N. The full InChI is InChI=1S/C19H29N3OS/c1-4-22(5-2)18(23)15-10-8-11-16(13-15)20-19(24)21-17-12-7-6-9-14(17)3/h8,10-11,13-14,17H,4-7,9,12H2,1-3H3,(H2,20,21,24)/t14-,17-/m1/s1.
What are the key properties of N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide?
N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide has a molecular weight of 347.53 g/mol, XLogP of 4.03, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide is sourced from PubChem (CID 8629370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).