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

C19H22N4O3S2 — CID 174556097

IUPAC1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)CC(C=O)C(S)Nc2ccccc2)c1
InChIInChI=1S/C19H22N4O3S2/c1-26-16-9-5-8-15(11-16)21-19(28)23-22-17(25)10-13(12-24)18(27)20-14-6-3-2-4-7-14/h2-9,11-13,18,20,27H,10H2,1H3,(H,22,25)(H2,21,23,28)
InChIKeyVMMKNCZPJIOMRW-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.59
Rot. Bonds8

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

1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea (PubChem CID 174556097) has the molecular formula C19H22N4O3S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
PubChem CID174556097
Molecular FormulaC19H22N4O3S2
Molecular Weight418.54 g/mol
Exact Mass418.11
IUPAC Name1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea
SMILESCOc1cccc(NC(=S)NNC(=O)CC(C=O)C(S)Nc2ccccc2)c1
InChIInChI=1S/C19H22N4O3S2/c1-26-16-9-5-8-15(11-16)21-19(28)23-22-17(25)10-13(12-24)18(27)20-14-6-3-2-4-7-14/h2-9,11-13,18,20,27H,10H2,1H3,(H,22,25)(H2,21,23,28)
InChIKeyVMMKNCZPJIOMRW-UHFFFAOYSA-N
XLogP2.59
TPSA91.49 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
CID 174541612
1-[[2-(2-methoxyanilino)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8617883
N-[2-formyl-4-[2-[(2-methoxyphenyl)carbamothioyl]hydrazinyl]-4-oxo-1-sulfanylbutyl]-4-methoxybenzamide
CID 174541583
4-anilino-3-formyl-4-sulfanylbutanehydrazide
CID 174556107
ethyl N-[(3-methoxyphenyl)carbamothioylamino]carbamate
CID 2823947
1-(3-methoxyphenyl)-3-[3-(4-phenylpiperazin-1-yl)propanoylamino]thiourea
CID 8614615
N-(3-methoxyphenyl)-2-[4-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19712816
1-[[2-(benzimidazol-1-yl)acetyl]amino]-3-(3-methoxyphenyl)thiourea
CID 8659494
2,6-dimethoxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 954556
1-[(3-hydroxynaphthalene-2-carbonyl)amino]-3-(3-methoxyphenyl)thiourea
CID 8000990
1-(3-methoxyphenyl)-3-[3-(4-methylphenyl)sulfonylpropanoylamino]thiourea
CID 9158195
1-(3-methoxyphenyl)-3-(4-phenoxyphenyl)thiourea
CID 1288991

Frequently Asked Questions

What is the IUPAC name of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea?
The IUPAC name of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea (CID 174556097) is 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea?
The canonical SMILES for 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea is COc1cccc(NC(=S)NNC(=O)CC(C=O)C(S)Nc2ccccc2)c1.
What is the InChIKey of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea?
The InChIKey is VMMKNCZPJIOMRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O3S2/c1-26-16-9-5-8-15(11-16)21-19(28)23-22-17(25)10-13(12-24)18(27)20-14-6-3-2-4-7-14/h2-9,11-13,18,20,27H,10H2,1H3,(H,22,25)(H2,21,23,28).
What are the key properties of 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea?
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea has a molecular weight of 418.54 g/mol, XLogP of 2.59, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(3-methoxyphenyl)thiourea is sourced from PubChem (CID 174556097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).