1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea

C21H28N2S2 — CID 4090830

IUPAC1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(C1CCCCC1)C(C)c1cccs1
InChIInChI=1S/C21H28N2S2/c1-3-17-10-7-8-13-19(17)22-21(24)23(18-11-5-4-6-12-18)16(2)20-14-9-15-25-20/h7-10,13-16,18H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyPFWRRFAHZWXPHX-UHFFFAOYSA-N
MW372.60 g/mol
LogP6.40
Rot. Bonds5

About 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea

1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea (PubChem CID 4090830) has the molecular formula C21H28N2S2 and a molecular weight of 372.60 g/mol. Its IUPAC name is 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea
PubChem CID4090830
Molecular FormulaC21H28N2S2
Molecular Weight372.60 g/mol
Exact Mass372.17
IUPAC Name1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea
SMILESCCc1ccccc1NC(=S)N(C1CCCCC1)C(C)c1cccs1
InChIInChI=1S/C21H28N2S2/c1-3-17-10-7-8-13-19(17)22-21(24)23(18-11-5-4-6-12-18)16(2)20-14-9-15-25-20/h7-10,13-16,18H,3-6,11-12H2,1-2H3,(H,22,24)
InChIKeyPFWRRFAHZWXPHX-UHFFFAOYSA-N
XLogP6.40
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.60
LogP ≤ 56.40
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

1-[2-(4-Methylphenyl)sulfanylethyl]-3-phenylthiourea
CID 2172121
N,N-diethyl-4-{[(2-thienylmethyl)amino]methyl}aniline hydrochloride
CID 2976089
N-benzyl-N'-(2,4-dimethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4246039
N-[2-(dimethylamino)ethyl]-N'-(4-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598531
N-[2-(dimethylamino)ethyl]-N'-(3-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4598533
N-(4-methylphenyl)-2-(thiophen-2-yl)pyrrolidine-1-carboxamide
CID 4881057
N-benzyl-N'-(2-methylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 16193217
N-(2-methylphenyl)-N'-thien-2-ylurea
CID 3237082
2-[2-(dimethylamino)-2-(3-methylthiophen-2-yl)ethyl]-N,N-dimethylaniline
CID 10039780
2-amino-N,N-dimethyl-alpha-(3-methyl-2-thienyl)benzeneethanamine
CID 10061179
N-1-naphthyl-N'-(2-thienylmethyl)thiourea
CID 970583
N-[2-(dimethylamino)ethyl]-N'-(2-ethylphenyl)-N-(thien-2-ylmethyl)thiourea
CID 4600984

Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea (CID 4090830) is 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea is CCc1ccccc1NC(=S)N(C1CCCCC1)C(C)c1cccs1.
What is the InChIKey of 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea?
The InChIKey is PFWRRFAHZWXPHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2S2/c1-3-17-10-7-8-13-19(17)22-21(24)23(18-11-5-4-6-12-18)16(2)20-14-9-15-25-20/h7-10,13-16,18H,3-6,11-12H2,1-2H3,(H,22,24).
What are the key properties of 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea?
1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea has a molecular weight of 372.60 g/mol, XLogP of 6.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-(2-ethylphenyl)-1-(1-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 4090830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).