1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea

C18H19N5O4S2 — CID 174556090

IUPAC1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
SMILESO=CC(CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1)C(S)Nc1ccccc1
InChIInChI=1S/C18H19N5O4S2/c24-11-12(17(28)19-13-4-2-1-3-5-13)10-16(25)21-22-18(29)20-14-6-8-15(9-7-14)23(26)27/h1-9,11-12,17,19,28H,10H2,(H,21,25)(H2,20,22,29)
InChIKeyRVANJHUZYQNUEB-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.49
Rot. Bonds8

About 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea

1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea (PubChem CID 174556090) has the molecular formula C18H19N5O4S2 and a molecular weight of 433.52 g/mol. Its IUPAC name is 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea.

Molecular Properties

Compound Name1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
PubChem CID174556090
Molecular FormulaC18H19N5O4S2
Molecular Weight433.52 g/mol
Exact Mass433.09
IUPAC Name1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
SMILESO=CC(CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1)C(S)Nc1ccccc1
InChIInChI=1S/C18H19N5O4S2/c24-11-12(17(28)19-13-4-2-1-3-5-13)10-16(25)21-22-18(29)20-14-6-8-15(9-7-14)23(26)27/h1-9,11-12,17,19,28H,10H2,(H,21,25)(H2,20,22,29)
InChIKeyRVANJHUZYQNUEB-UHFFFAOYSA-N
XLogP2.49
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 ≤ 52.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
CID 174556097
[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
CID 174541612
4-anilino-3-formyl-4-sulfanylbutanehydrazide
CID 174556107
(E)-N-[(4-nitrophenyl)carbamothioyl]-3-phenylprop-2-enamide
CID 5348629
1-[[2-[(2-fluorophenyl)methylsulfanyl]acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 3844116
1-(4-bromophenyl)-3-[[3-formyl-4-sulfanyl-4-(1,3-thiazol-2-ylamino)butanoyl]amino]thiourea
CID 174556074
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
CID 141158020
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
CID 141158074
1-[[2-(4-nitrophenyl)acetyl]amino]-3-phenylurea
CID 4074557
1-[(4-nitrophenyl)methyl]-3-phenylthiourea
CID 135077106
1-(2,2-diphenylethyl)-3-(4-nitrophenyl)thiourea
CID 8658929

Frequently Asked Questions

What is the IUPAC name of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea?
The IUPAC name of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea (CID 174556090) is 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea.
What is the SMILES notation for 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea?
The canonical SMILES for 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea is O=CC(CC(=O)NNC(=S)Nc1ccc([N+](=O)[O-])cc1)C(S)Nc1ccccc1.
What is the InChIKey of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea?
The InChIKey is RVANJHUZYQNUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O4S2/c24-11-12(17(28)19-13-4-2-1-3-5-13)10-16(25)21-22-18(29)20-14-6-8-15(9-7-14)23(26)27/h1-9,11-12,17,19,28H,10H2,(H,21,25)(H2,20,22,29).
What are the key properties of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea?
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea has a molecular weight of 433.52 g/mol, XLogP of 2.49, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea is sourced from PubChem (CID 174556090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).