1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea

C24H26N4O3S — CID 28703333

IUPAC1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
SMILESCCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C24H26N4O3S/c1-2-27(23(29)25-20-10-6-7-11-22(20)28(30)31)24-26-21(16-32-24)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h6-7,10-17H,2-5,8-9H2,1H3,(H,25,29)
InChIKeyXPKTXLHRKADKKA-UHFFFAOYSA-N
MW450.56 g/mol
LogP6.82
Rot. Bonds6

About 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea

1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea (PubChem CID 28703333) has the molecular formula C24H26N4O3S and a molecular weight of 450.56 g/mol. Its IUPAC name is 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea.

Molecular Properties

Compound Name1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
PubChem CID28703333
Molecular FormulaC24H26N4O3S
Molecular Weight450.56 g/mol
Exact Mass450.17
IUPAC Name1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
SMILESCCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(C3CCCCC3)cc2)cs1
InChIInChI=1S/C24H26N4O3S/c1-2-27(23(29)25-20-10-6-7-11-22(20)28(30)31)24-26-21(16-32-24)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h6-7,10-17H,2-5,8-9H2,1H3,(H,25,29)
InChIKeyXPKTXLHRKADKKA-UHFFFAOYSA-N
XLogP6.82
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 56.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea
CID 28703312
3-(2-chlorophenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433516
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2-methoxyphenyl)-1-propylurea
CID 22433513
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-3-(2,3-dimethylphenyl)-1-propylurea
CID 22433512
3-(3-acetylphenyl)-1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-propylurea
CID 22433484
3-(2-chlorophenyl)-1-ethyl-1-(4-phenyl-1,3-thiazol-2-yl)urea
CID 22433545
4-cyclohexyl-N-[4-[2-[(4-formylphenyl)methyl-propan-2-ylamino]-1,3-thiazol-4-yl]phenyl]benzamide
CID 142249323
O-ethyl [2-[[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-prop-2-enylamino]-2-oxoethyl]sulfanylmethanethioate
CID 3930109
1-[4-(4-bromophenyl)-1,3-thiazol-2-yl]-3-(2-chloro-4-methylphenyl)-1-ethylurea
CID 22433491
sodium 4-[[4-[4-[(4-cyclohexylphenyl)methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]benzoate
CID 23719064
N-[4-[2-[cyclohexyl(methyl)amino]-1,3-thiazol-4-yl]phenyl]propanamide
CID 810324
sodium 4-[[[4-[4-[(4-cyclohexylphenyl)methyl-methylamino]phenyl]-1,3-thiazol-2-yl]-methylamino]methyl]benzoate
CID 23719067

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
The IUPAC name of 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea (CID 28703333) is 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea.
What is the SMILES notation for 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
The canonical SMILES for 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea is CCN(C(=O)Nc1ccccc1[N+](=O)[O-])c1nc(-c2ccc(C3CCCCC3)cc2)cs1.
What is the InChIKey of 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
The InChIKey is XPKTXLHRKADKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N4O3S/c1-2-27(23(29)25-20-10-6-7-11-22(20)28(30)31)24-26-21(16-32-24)19-14-12-18(13-15-19)17-8-4-3-5-9-17/h6-7,10-17H,2-5,8-9H2,1H3,(H,25,29).
What are the key properties of 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea?
1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea has a molecular weight of 450.56 g/mol, XLogP of 6.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-cyclohexylphenyl)-1,3-thiazol-2-yl]-1-ethyl-3-(2-nitrophenyl)urea is sourced from PubChem (CID 28703333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).