1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea

C16H17ClN4O3S2 — CID 8679681

IUPAC1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C16H17ClN4O3S2/c1-2-10-3-6-12(7-4-10)19-16(25)21-20-15(22)11-5-8-13(17)14(9-11)26(18,23)24/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)(H2,19,21,25)
InChIKeyPWIKYUGNTOFKAI-UHFFFAOYSA-N
MW412.92 g/mol
LogP2.18
Rot. Bonds4

About 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea

1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea (PubChem CID 8679681) has the molecular formula C16H17ClN4O3S2 and a molecular weight of 412.92 g/mol. Its IUPAC name is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea.

Molecular Properties

Compound Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea
PubChem CID8679681
Molecular FormulaC16H17ClN4O3S2
Molecular Weight412.92 g/mol
Exact Mass412.04
IUPAC Name1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea
SMILESCCc1ccc(NC(=S)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1
InChIInChI=1S/C16H17ClN4O3S2/c1-2-10-3-6-12(7-4-10)19-16(25)21-20-15(22)11-5-8-13(17)14(9-11)26(18,23)24/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)(H2,19,21,25)
InChIKeyPWIKYUGNTOFKAI-UHFFFAOYSA-N
XLogP2.18
TPSA113.32 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 52.18
H-Bond Donors ≤ 54
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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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea?
The IUPAC name of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea (CID 8679681) is 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea.
What is the SMILES notation for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea?
The canonical SMILES for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea is CCc1ccc(NC(=S)NNC(=O)c2ccc(Cl)c(S(N)(=O)=O)c2)cc1.
What is the InChIKey of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea?
The InChIKey is PWIKYUGNTOFKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN4O3S2/c1-2-10-3-6-12(7-4-10)19-16(25)21-20-15(22)11-5-8-13(17)14(9-11)26(18,23)24/h3-9H,2H2,1H3,(H,20,22)(H2,18,23,24)(H2,19,21,25).
What are the key properties of 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea?
1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea has a molecular weight of 412.92 g/mol, XLogP of 2.18, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chloro-3-sulfamoylbenzoyl)amino]-3-(4-ethylphenyl)thiourea is sourced from PubChem (CID 8679681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).