[[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea

C18H21ClN4O3S2 — CID 91075550

IUPAC[[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea
SMILESCCN(NC(N)=S)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O3S2/c1-2-23(21-18(20)27)17(24)16(12-13-6-4-3-5-7-13)22-28(25,26)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H3,20,21,27)
InChIKeyUQISXPSHDDLPQX-UHFFFAOYSA-N
MW440.98 g/mol
LogP1.83
Rot. Bonds7

About [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea

[[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea (PubChem CID 91075550) has the molecular formula C18H21ClN4O3S2 and a molecular weight of 440.98 g/mol. Its IUPAC name is [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea.

Molecular Properties

Compound Name[[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea
PubChem CID91075550
Molecular FormulaC18H21ClN4O3S2
Molecular Weight440.98 g/mol
Exact Mass440.07
IUPAC Name[[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea
SMILESCCN(NC(N)=S)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C18H21ClN4O3S2/c1-2-23(21-18(20)27)17(24)16(12-13-6-4-3-5-7-13)22-28(25,26)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H3,20,21,27)
InChIKeyUQISXPSHDDLPQX-UHFFFAOYSA-N
XLogP1.83
TPSA104.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.98
LogP ≤ 51.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoate
CID 5004126
(2R)-2-[(4-chlorophenyl)sulfonylamino]-N-ethyl-3-phenylpropanamide
CID 41374224
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-propylpropanamide
CID 7030623
(2S)-N-butyl-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40601003
2-[(4-chlorophenyl)sulfonylamino]-N-(4-ethylphenyl)-3-phenylpropanamide
CID 5108228
(2S)-3-(4-chlorophenyl)-2-[(4-chlorophenyl)sulfonylamino]propanoic acid
CID 1112091
(2R)-N-(4-acetamidophenyl)-2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanamide
CID 40931965
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-(4-sulfamoylphenyl)propanamide
CID 41374475
(2R)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(1S)-1-phenylethyl]propanamide
CID 41374254
ethyl 2-[(4-methoxyphenyl)sulfonylamino]-3-phenylpropanoate
CID 101017331
2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanamide
CID 3690831
(2S)-2-[(4-chlorophenyl)sulfonylamino]-3-phenyl-N-[(4-sulfamoylphenyl)methyl]propanamide
CID 28561823

Frequently Asked Questions

What is the IUPAC name of [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea?
The IUPAC name of [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea (CID 91075550) is [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea.
What is the SMILES notation for [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea?
The canonical SMILES for [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea is CCN(NC(N)=S)C(=O)C(Cc1ccccc1)NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea?
The InChIKey is UQISXPSHDDLPQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O3S2/c1-2-23(21-18(20)27)17(24)16(12-13-6-4-3-5-7-13)22-28(25,26)15-10-8-14(19)9-11-15/h3-11,16,22H,2,12H2,1H3,(H3,20,21,27).
What are the key properties of [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea?
[[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea has a molecular weight of 440.98 g/mol, XLogP of 1.83, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[(4-chlorophenyl)sulfonylamino]-3-phenylpropanoyl]-ethylamino]thiourea is sourced from PubChem (CID 91075550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).