1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea

C18H19N5O4S2 — CID 141158020

IUPAC1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
SMILESO=C(CC(=O)NNC(=S)Nc1ccccc1[N+](=O)[O-])CC(S)Nc1ccccc1
InChIInChI=1S/C18H19N5O4S2/c24-13(11-17(28)19-12-6-2-1-3-7-12)10-16(25)21-22-18(29)20-14-8-4-5-9-15(14)23(26)27/h1-9,17,19,28H,10-11H2,(H,21,25)(H2,20,22,29)
InChIKeyMLEAOEWPXIWOOU-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.63
Rot. Bonds8

About 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea

1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea (PubChem CID 141158020) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
PubChem CID141158020
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
SMILESO=C(CC(=O)NNC(=S)Nc1ccccc1[N+](=O)[O-])CC(S)Nc1ccccc1
InChIInChI=1S/C18H19N5O4S2/c24-13(11-17(28)19-12-6-2-1-3-7-12)10-16(25)21-22-18(29)20-14-8-4-5-9-15(14)23(26)27/h1-9,17,19,28H,10-11H2,(H,21,25)(H2,20,22,29)
InChIKeyMLEAOEWPXIWOOU-UHFFFAOYSA-N
XLogP2.63
TPSA125.40 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.63
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
CID 141158074
1-(4-chlorophenyl)-3-[(2-nitrophenyl)carbamothioylamino]thiourea
CID 8618828
N,N'-bis(2-nitrophenyl)propanediamide
CID 3819304
1-(2-nitrophenyl)-3-phenylurea
CID 4109613
3-chloro-N-(2-nitrophenyl)propanamide
CID 4318991
1-(4-aminophenyl)-3-(2-nitrophenyl)thiourea
CID 87226985
2-(4-chlorophenyl)-N-[(2-nitrophenyl)carbamothioyl]acetamide
CID 2893881
2-fluoro-N-[(1S)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]acetamide
CID 40507717
benzyl N-[(1R)-2,2,2-trichloro-1-[(2-nitrophenyl)carbamothioylamino]ethyl]carbamate
CID 92846725
N-benzyl-N'-(2-nitrophenyl)butanediamide
CID 4619061
5-chloro-N-(2-nitrophenyl)pentanamide
CID 43699352
N-[3-(2-nitroanilino)-3-oxopropyl]benzamide
CID 62707198

Frequently Asked Questions

What is the IUPAC name of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea?
The IUPAC name of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea (CID 141158020) is 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea?
The canonical SMILES for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea is O=C(CC(=O)NNC(=S)Nc1ccccc1[N+](=O)[O-])CC(S)Nc1ccccc1.
What is the InChIKey of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea?
The InChIKey is MLEAOEWPXIWOOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c24-13(11-17(28)19-12-6-2-1-3-7-12)10-16(25)21-22-18(29)20-14-8-4-5-9-15(14)23(26)27/h1-9,17,19,28H,10-11H2,(H,21,25)(H2,20,22,29).
What are the key properties of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea?
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea has a molecular weight of 433.52 g/mol, XLogP of 2.63, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea is sourced from PubChem (CID 141158020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).