1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea

C18H19ClN4O2S2 — CID 141158074

IUPAC1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(CC(=O)NNC(=S)Nc1ccc(Cl)cc1)CC(S)Nc1ccccc1
InChIInChI=1S/C18H19ClN4O2S2/c19-12-6-8-14(9-7-12)21-18(27)23-22-16(25)10-15(24)11-17(26)20-13-4-2-1-3-5-13/h1-9,17,20,26H,10-11H2,(H,22,25)(H2,21,23,27)
InChIKeyCKAISXVOJKWWJX-UHFFFAOYSA-N
MW422.96 g/mol
LogP3.37
Rot. Bonds7

About 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea

1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea (PubChem CID 141158074) has the molecular formula C18H19ClN4O2S2 and a molecular weight of 422.96 g/mol. Its IUPAC name is 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea.

Molecular Properties

Compound Name1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
PubChem CID141158074
Molecular FormulaC18H19ClN4O2S2
Molecular Weight422.96 g/mol
Exact Mass422.06
IUPAC Name1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea
SMILESO=C(CC(=O)NNC(=S)Nc1ccc(Cl)cc1)CC(S)Nc1ccccc1
InChIInChI=1S/C18H19ClN4O2S2/c19-12-6-8-14(9-7-12)21-18(27)23-22-16(25)10-15(24)11-17(26)20-13-4-2-1-3-5-13/h1-9,17,20,26H,10-11H2,(H,22,25)(H2,21,23,27)
InChIKeyCKAISXVOJKWWJX-UHFFFAOYSA-N
XLogP3.37
TPSA82.26 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.96
LogP ≤ 53.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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': '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

1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-naphthalen-1-ylthiourea
CID 141158016
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(2-nitrophenyl)thiourea
CID 141158020
2-[2-[2-[(4-chlorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-phenylacetamide
CID 4096018
2-[(4-chlorophenyl)carbamothioylamino]-N-phenylacetamide
CID 87893882
1-(4-chlorophenyl)-3-[(2-naphthalen-2-ylacetyl)amino]thiourea
CID 9469008
1-[(4-anilino-3-formyl-4-sulfanylbutanoyl)amino]-3-(4-nitrophenyl)thiourea
CID 174556090
1-(4-chlorophenyl)-3-[(2-hydroxybenzoyl)amino]thiourea
CID 8669499
1-[[2-(2-fluorophenyl)acetyl]amino]-3-phenylthiourea
CID 18269916
1-(3-chlorophenyl)-3-(3-phenylpropanoylamino)thiourea
CID 9480196
1-[[2-(3-chlorophenoxy)acetyl]amino]-3-phenylthiourea
CID 972409
1-(4-chlorophenyl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373020
[4-[[4-[2-[(3-chlorophenyl)carbamothioyl]hydrazinyl]-2-formyl-4-oxo-1-sulfanylbutyl]amino]phenyl]sulfamic acid
CID 174541612

Frequently Asked Questions

What is the IUPAC name of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea?
The IUPAC name of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea (CID 141158074) is 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea.
What is the SMILES notation for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea?
The canonical SMILES for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea is O=C(CC(=O)NNC(=S)Nc1ccc(Cl)cc1)CC(S)Nc1ccccc1.
What is the InChIKey of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea?
The InChIKey is CKAISXVOJKWWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClN4O2S2/c19-12-6-8-14(9-7-12)21-18(27)23-22-16(25)10-15(24)11-17(26)20-13-4-2-1-3-5-13/h1-9,17,20,26H,10-11H2,(H,22,25)(H2,21,23,27).
What are the key properties of 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea?
1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea has a molecular weight of 422.96 g/mol, XLogP of 3.37, 7 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-anilino-3-oxo-5-sulfanylpentanoyl)amino]-3-(4-chlorophenyl)thiourea is sourced from PubChem (CID 141158074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).