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

C20H20N4O3S — CID 55698741

IUPAC1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea
SMILESCc1nc(-c2ccc(NC(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C20H20N4O3S/c1-13(16-5-4-6-18(11-16)24(26)27)23(3)20(25)22-17-9-7-15(8-10-17)19-12-28-14(2)21-19/h4-13H,1-3H3,(H,22,25)
InChIKeyZOOSCPNOTRKOQG-UHFFFAOYSA-N
MW396.47 g/mol
LogP5.25
Rot. Bonds5

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

1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea (PubChem CID 55698741) has the molecular formula C20H20N4O3S and a molecular weight of 396.47 g/mol. Its IUPAC name is 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea.

Molecular Properties

Compound Name1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea
PubChem CID55698741
Molecular FormulaC20H20N4O3S
Molecular Weight396.47 g/mol
Exact Mass396.13
IUPAC Name1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea
SMILESCc1nc(-c2ccc(NC(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)cc2)cs1
InChIInChI=1S/C20H20N4O3S/c1-13(16-5-4-6-18(11-16)24(26)27)23(3)20(25)22-17-9-7-15(8-10-17)19-12-28-14(2)21-19/h4-13H,1-3H3,(H,22,25)
InChIKeyZOOSCPNOTRKOQG-UHFFFAOYSA-N
XLogP5.25
TPSA88.37 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.47
LogP ≤ 55.25
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

3-(4-cyanophenyl)-1-methyl-1-[(1R)-1-(3-nitrophenyl)ethyl]urea
CID 94034612
3-(4-cyanophenyl)-1-methyl-1-[1-(3-nitrophenyl)ethyl]urea
CID 47023587
N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 23764172
1-methyl-3-(2-methyl-5-nitrophenyl)-1-[1-(3-nitrophenyl)ethyl]urea
CID 55696959
3-[methyl-[[4-(2-methyl-1,3-thiazol-4-yl)phenyl]carbamoyl]amino]propanoic acid
CID 122074952
4-methyl-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-3,5-dinitrobenzamide
CID 108727304
N-[4-[2-(N-methylanilino)-1,3-thiazol-4-yl]phenyl]-3-nitrobenzamide
CID 4527417
2-methoxy-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 115588142
3-(4-ethoxyphenyl)-1-methyl-1-[(1S)-1-(3-nitrophenyl)ethyl]thiourea
CID 8560882
N,5-dimethyl-N-[1-(3-nitrophenyl)ethyl]thiophene-2-carboxamide
CID 51222342
2-(methylamino)-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]propanamide
CID 55096711
(E)-3-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]-N-methyl-N-[1-(3-nitrophenyl)ethyl]prop-2-enamide
CID 24532515

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea?
The IUPAC name of 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea (CID 55698741) is 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea.
What is the SMILES notation for 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea?
The canonical SMILES for 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea is Cc1nc(-c2ccc(NC(=O)N(C)C(C)c3cccc([N+](=O)[O-])c3)cc2)cs1.
What is the InChIKey of 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea?
The InChIKey is ZOOSCPNOTRKOQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O3S/c1-13(16-5-4-6-18(11-16)24(26)27)23(3)20(25)22-17-9-7-15(8-10-17)19-12-28-14(2)21-19/h4-13H,1-3H3,(H,22,25).
What are the key properties of 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea?
1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea has a molecular weight of 396.47 g/mol, XLogP of 5.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]-1-[1-(3-nitrophenyl)ethyl]urea is sourced from PubChem (CID 55698741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).