1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride

C16H20Cl2N4O2S2 — CID 155549838

IUPAC1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
SMILESCl.NCCNS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19ClN4O2S2.ClH/c17-13-3-1-12(2-4-13)11-19-16(24)21-14-5-7-15(8-6-14)25(22,23)20-10-9-18;/h1-8,20H,9-11,18H2,(H2,19,21,24);1H
InChIKeyOSMLLWBICCFNHI-UHFFFAOYSA-N
MW435.40 g/mol
LogP2.49
Rot. Bonds7

About 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride

1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride (PubChem CID 155549838) has the molecular formula C16H20Cl2N4O2S2 and a molecular weight of 435.40 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
PubChem CID155549838
Molecular FormulaC16H20Cl2N4O2S2
Molecular Weight435.40 g/mol
Exact Mass434.04
IUPAC Name1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
SMILESCl.NCCNS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H19ClN4O2S2.ClH/c17-13-3-1-12(2-4-13)11-19-16(24)21-14-5-7-15(8-6-14)25(22,23)20-10-9-18;/h1-8,20H,9-11,18H2,(H2,19,21,24);1H
InChIKeyOSMLLWBICCFNHI-UHFFFAOYSA-N
XLogP2.49
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.40
LogP ≤ 52.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride
CID 155559406
N-[4-[[(4-chlorophenyl)methylcarbamothioylamino]sulfamoyl]phenyl]acetamide
CID 2207131
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride
CID 155568890
1-[4-[(2,5-dichlorophenyl)methylsulfamoyl]phenyl]-3-(pyridin-4-ylmethyl)thiourea
CID 175587617
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-(4-chlorophenyl)-3-[(4-methylphenyl)methyl]thiourea
CID 3834758
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cyclohexylthiourea
CID 155566999
1-(4-chlorophenyl)-3-[4-[2-[(4-methoxyphenyl)sulfonylamino]ethyl]phenyl]sulfonylthiourea
CID 118713288
1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
N-[[4-(aminomethyl)phenyl]methyl]-4-chlorobenzenesulfonamide
CID 81089757
4-[[(4-chlorophenyl)sulfonylamino]methyl]benzenecarbothioamide
CID 62312387
4-chloro-N-[[4-(propylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4932898

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride?
The IUPAC name of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride (CID 155549838) is 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride.
What is the SMILES notation for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride?
The canonical SMILES for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride is Cl.NCCNS(=O)(=O)c1ccc(NC(=S)NCc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride?
The InChIKey is OSMLLWBICCFNHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN4O2S2.ClH/c17-13-3-1-12(2-4-13)11-19-16(24)21-14-5-7-15(8-6-14)25(22,23)20-10-9-18;/h1-8,20H,9-11,18H2,(H2,19,21,24);1H.
What are the key properties of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride?
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride has a molecular weight of 435.40 g/mol, XLogP of 2.49, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride is sourced from PubChem (CID 155549838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).