1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea

C12H17N3O4S — CID 87656769

IUPAC1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea
SMILESCCCCCNC(=O)N(S)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-2-3-4-7-13-12(17)14(20)9-5-6-11(16)10(8-9)15(18)19/h5-6,8,16,20H,2-4,7H2,1H3,(H,13,17)
InChIKeyVSRCSRDZUOKQDM-UHFFFAOYSA-N
MW299.35 g/mol
LogP2.85
Rot. Bonds6

About 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea

1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea (PubChem CID 87656769) has the molecular formula C12H17N3O4S and a molecular weight of 299.35 g/mol. Its IUPAC name is 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea.

Molecular Properties

Compound Name1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea
PubChem CID87656769
Molecular FormulaC12H17N3O4S
Molecular Weight299.35 g/mol
Exact Mass299.09
IUPAC Name1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea
SMILESCCCCCNC(=O)N(S)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4S/c1-2-3-4-7-13-12(17)14(20)9-5-6-11(16)10(8-9)15(18)19/h5-6,8,16,20H,2-4,7H2,1H3,(H,13,17)
InChIKeyVSRCSRDZUOKQDM-UHFFFAOYSA-N
XLogP2.85
TPSA95.71 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

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CID 107076296
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CID 19847264
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CID 174803554
2-hydroxy-3-nitro-N-octylbenzamide
CID 107076295
N-hexadecyl-2-methyl-6-nitrobenzamide
CID 173399090
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-hexyl-2-(2-nitrophenyl)acetamide
CID 3386287
5-chloro-N-decyl-2-nitrobenzamide
CID 4113586
5-fluoro-N-hexyl-2-nitrobenzamide
CID 61041520
1-hexyl-3-(4-methyl-3-nitrophenyl)urea
CID 47192495
2-nitro-4-octan-2-yloxyphenol
CID 22922931
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291

Frequently Asked Questions

What is the IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea?
The IUPAC name of 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea (CID 87656769) is 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea.
What is the SMILES notation for 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea?
The canonical SMILES for 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea is CCCCCNC(=O)N(S)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea?
The InChIKey is VSRCSRDZUOKQDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4S/c1-2-3-4-7-13-12(17)14(20)9-5-6-11(16)10(8-9)15(18)19/h5-6,8,16,20H,2-4,7H2,1H3,(H,13,17).
What are the key properties of 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea?
1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea has a molecular weight of 299.35 g/mol, XLogP of 2.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-hydroxy-3-nitrophenyl)-3-pentyl-1-sulfanylurea is sourced from PubChem (CID 87656769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).