1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

C19H31N3S — CID 11930366

IUPAC1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCCN(c1ccc(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1)C(C)C
InChIInChI=1S/C19H31N3S/c1-5-22(14(2)3)17-12-10-16(11-13-17)20-19(23)21-18-9-7-6-8-15(18)4/h10-15,18H,5-9H2,1-4H3,(H2,20,21,23)/t15-,18+/m0/s1
InChIKeyDAXUNTVZUUBJKX-MAUKXSAKSA-N
MW333.55 g/mol
LogP4.79
Rot. Bonds5

About 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea

1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (PubChem CID 11930366) has the molecular formula C19H31N3S and a molecular weight of 333.55 g/mol. Its IUPAC name is 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.

Molecular Properties

Compound Name1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
PubChem CID11930366
Molecular FormulaC19H31N3S
Molecular Weight333.55 g/mol
Exact Mass333.22
IUPAC Name1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea
SMILESCCN(c1ccc(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1)C(C)C
InChIInChI=1S/C19H31N3S/c1-5-22(14(2)3)17-12-10-16(11-13-17)20-19(23)21-18-9-7-6-8-15(18)4/h10-15,18H,5-9H2,1-4H3,(H2,20,21,23)/t15-,18+/m0/s1
InChIKeyDAXUNTVZUUBJKX-MAUKXSAKSA-N
XLogP4.79
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.55
LogP ≤ 54.79
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

1-cyclohexyl-3-[4-[ethyl(propan-2-yl)amino]phenyl]thiourea
CID 7941710
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-propan-2-ylthiourea
CID 8616060
1-(4-ethoxyphenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 7941815
ethyl 4-[(2-methylcyclohexyl)carbamothioylamino]benzoate
CID 17283646
1-(4-methoxyphenyl)-3-[(1S,2R)-2-methylcyclohexyl]thiourea
CID 8616277
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-methylsulfanylphenyl)thiourea
CID 8564855
N,N-diethyl-3-[[(1R,2R)-2-methylcyclohexyl]carbamothioylamino]benzamide
CID 8629370
1-(3,4-dichlorophenyl)-3-(2-methylcyclohexyl)thiourea
CID 19652564
1-(3,4-difluorophenyl)-3-[(1R,2S)-2-methylcyclohexyl]thiourea
CID 8669123
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)thiourea
CID 8624511
1-[(1S,2R)-2-methylcyclohexyl]-3-(4-morpholin-4-ylphenyl)thiourea
CID 8625596
1-(3,5-dimethylphenyl)-3-[(1S,2S)-2-methylcyclohexyl]thiourea
CID 8616309

Frequently Asked Questions

What is the IUPAC name of 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The IUPAC name of 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea (CID 11930366) is 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea.
What is the SMILES notation for 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The canonical SMILES for 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is CCN(c1ccc(NC(=S)N[C@@H]2CCCC[C@@H]2C)cc1)C(C)C.
What is the InChIKey of 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
The InChIKey is DAXUNTVZUUBJKX-MAUKXSAKSA-N. The full InChI is InChI=1S/C19H31N3S/c1-5-22(14(2)3)17-12-10-16(11-13-17)20-19(23)21-18-9-7-6-8-15(18)4/h10-15,18H,5-9H2,1-4H3,(H2,20,21,23)/t15-,18+/m0/s1.
What are the key properties of 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea?
1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea has a molecular weight of 333.55 g/mol, XLogP of 4.79, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[ethyl(propan-2-yl)amino]phenyl]-3-[(1R,2S)-2-methylcyclohexyl]thiourea is sourced from PubChem (CID 11930366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).