1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea

C16H18ClN3O3S2 — CID 19678582

IUPAC1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H18ClN3O3S2/c1-23-11-10-18-16(24)19-13-6-8-15(9-7-13)25(21,22)20-14-4-2-12(17)3-5-14/h2-9,20H,10-11H2,1H3,(H2,18,19,24)
InChIKeyNUPAQKRXGVLGBO-UHFFFAOYSA-N
MW399.93 g/mol
LogP3.07
Rot. Bonds7

About 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea

1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea (PubChem CID 19678582) has the molecular formula C16H18ClN3O3S2 and a molecular weight of 399.93 g/mol. Its IUPAC name is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea.

Molecular Properties

Compound Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
PubChem CID19678582
Molecular FormulaC16H18ClN3O3S2
Molecular Weight399.93 g/mol
Exact Mass399.05
IUPAC Name1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea
SMILESCOCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H18ClN3O3S2/c1-23-11-10-18-16(24)19-13-6-8-15(9-7-13)25(21,22)20-14-4-2-12(17)3-5-14/h2-9,20H,10-11H2,1H3,(H2,18,19,24)
InChIKeyNUPAQKRXGVLGBO-UHFFFAOYSA-N
XLogP3.07
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.93
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-[4-[(4-chlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678524
1-[4-(ethylsulfamoyl)phenyl]-3-(2-methoxyethyl)thiourea
CID 19680553
1-(2-methoxyethyl)-3-[4-[(2-methoxyphenyl)sulfamoyl]phenyl]thiourea
CID 19679043
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(3,5-dimethoxyphenyl)thiourea
CID 19678591
2-(4-chlorophenyl)-N-[[4-[(3,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]acetamide
CID 4936881
1-(3,5-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8658308
1-[2-(4-chlorophenyl)ethyl]-3-(2-methoxyethyl)thiourea
CID 8669388
N-[4-[(3-methoxypropylcarbamothioylamino)sulfamoyl]phenyl]acetamide
CID 2205179
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2,3-dimethylphenyl)thiourea
CID 19678548
4-chloro-N-(4-methoxyphenyl)benzenesulfonamide
CID 722849
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-pyridin-3-ylthiourea
CID 25041089

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea?
The IUPAC name of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea (CID 19678582) is 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea.
What is the SMILES notation for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea?
The canonical SMILES for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea is COCCNC(=S)Nc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea?
The InChIKey is NUPAQKRXGVLGBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3S2/c1-23-11-10-18-16(24)19-13-6-8-15(9-7-13)25(21,22)20-14-4-2-12(17)3-5-14/h2-9,20H,10-11H2,1H3,(H2,18,19,24).
What are the key properties of 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea?
1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea has a molecular weight of 399.93 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-3-(2-methoxyethyl)thiourea is sourced from PubChem (CID 19678582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).