methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

C13H16N4O4S — CID 142331235

IUPACmethane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESC.COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H12N4O4S.CH4/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19;/h2-5,7H,6H2,1H3,(H2,13,14,15,17);1H4
InChIKeyGCKRGWBRCLNHMU-UHFFFAOYSA-N
MW324.36 g/mol
LogP3.02
Rot. Bonds5

About methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea

methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (PubChem CID 142331235) has the molecular formula C13H16N4O4S and a molecular weight of 324.36 g/mol. Its IUPAC name is methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.

Molecular Properties

Compound Namemethane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
PubChem CID142331235
Molecular FormulaC13H16N4O4S
Molecular Weight324.36 g/mol
Exact Mass324.09
IUPAC Namemethane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
SMILESC.COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1
InChIInChI=1S/C12H12N4O4S.CH4/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19;/h2-5,7H,6H2,1H3,(H2,13,14,15,17);1H4
InChIKeyGCKRGWBRCLNHMU-UHFFFAOYSA-N
XLogP3.02
TPSA106.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.36
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(5-nitro-1,3-thiazol-2-yl)-3-(pyridin-4-ylmethyl)urea
CID 155551067
4-methoxy-N-(5-nitro-1,3-thiazol-2-yl)benzamide
CID 3113439
1-[(3-fluorophenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 126601240
2-(2-methoxyphenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3376734
1-[3-(dimethylamino)propyl]-3-(5-nitro-1,3-thiazol-2-yl)urea
CID 58817802
2-(4-nitrophenyl)-N-(5-nitro-1,3-thiazol-2-yl)acetamide
CID 3390048
1-(5-bromo-2-pyridinyl)-3-[(4-methoxyphenyl)methyl]urea
CID 108868273
5-methoxy-N-(5-nitro-1,3-thiazol-2-yl)-1H-indole-3-carboxamide
CID 23658514
1-[(3,5-dimethoxyphenyl)methyl]-3-(5-propan-2-yl-1,3-thiazol-2-yl)urea
CID 22559618
ethyl 3-[(5-nitro-1,3-thiazol-2-yl)amino]-3-oxopropanoate
CID 110480880
N-[(4-methoxyphenyl)methyl]-2-(2-nitrophenyl)acetamide
CID 743835
1-[[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methyl]-3-(4-nitrophenyl)urea
CID 135222670

Frequently Asked Questions

What is the IUPAC name of methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The IUPAC name of methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea (CID 142331235) is methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea.
What is the SMILES notation for methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The canonical SMILES for methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is C.COc1ccc(CNC(=O)Nc2ncc([N+](=O)[O-])s2)cc1.
What is the InChIKey of methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
The InChIKey is GCKRGWBRCLNHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O4S.CH4/c1-20-9-4-2-8(3-5-9)6-13-11(17)15-12-14-7-10(21-12)16(18)19;/h2-5,7H,6H2,1H3,(H2,13,14,15,17);1H4.
What are the key properties of methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea?
methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea has a molecular weight of 324.36 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methane;1-[(4-methoxyphenyl)methyl]-3-(5-nitro-1,3-thiazol-2-yl)urea is sourced from PubChem (CID 142331235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).