1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea

C20H23ClN4O3S2 — CID 2350010

IUPAC1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H23ClN4O3S2/c21-17-11-4-5-12-18(17)25-30(27,28)16-10-6-7-14(13-16)19(26)23-24-20(29)22-15-8-2-1-3-9-15/h4-7,10-13,15,25H,1-3,8-9H2,(H,23,26)(H2,22,24,29)
InChIKeyIKXDUVWMIQXHKZ-UHFFFAOYSA-N
MW467.02 g/mol
LogP3.58
Rot. Bonds5

About 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea

1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea (PubChem CID 2350010) has the molecular formula C20H23ClN4O3S2 and a molecular weight of 467.02 g/mol. Its IUPAC name is 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea.

Molecular Properties

Compound Name1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea
PubChem CID2350010
Molecular FormulaC20H23ClN4O3S2
Molecular Weight467.02 g/mol
Exact Mass466.09
IUPAC Name1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea
SMILESO=C(NNC(=S)NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1
InChIInChI=1S/C20H23ClN4O3S2/c21-17-11-4-5-12-18(17)25-30(27,28)16-10-6-7-14(13-16)19(26)23-24-20(29)22-15-8-2-1-3-9-15/h4-7,10-13,15,25H,1-3,8-9H2,(H,23,26)(H2,22,24,29)
InChIKeyIKXDUVWMIQXHKZ-UHFFFAOYSA-N
XLogP3.58
TPSA99.33 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.02
LogP ≤ 53.58
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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Related Compounds

N-(4-chlorophenyl)-3-[[(6-oxo-1H-pyridine-3-carbonyl)amino]carbamoyl]benzenesulfonamide
CID 24672767
N-(2-chlorophenyl)-3-(hydrazinecarbonyl)benzene-1-sulfonamide
CID 2318074
1-[[(2R)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 139248526
1-[[(2S)-2-(benzenesulfonamido)-3-phenylpropanoyl]amino]-3-(4-chlorophenyl)thiourea
CID 139248539
N-(2-chlorophenyl)-3-[[1-(4-fluorophenyl)ethenylamino]carbamoyl]benzenesulfonamide
CID 2331910
1-Benzyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 3663437
1-[[4-Chloro-3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]-3-[3-(dimethylsulfamoyl)phenyl]thiourea
CID 4830404
1-(3-Chlorophenyl)-3-[[3-[(3,4-difluorophenyl)sulfonylamino]benzoyl]amino]thiourea
CID 4847868
1-Ethyl-3-[[3-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977560
1-Ethyl-3-[[4-[(2-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977563
1-Ethyl-3-[[3-[(4-fluorophenyl)sulfamoyl]benzoyl]amino]thiourea
CID 7977626
1-[[4-[(2-Fluorophenyl)sulfamoyl]benzoyl]amino]-3-propan-2-ylthiourea
CID 7978115

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea?
The IUPAC name of 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea (CID 2350010) is 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea.
What is the SMILES notation for 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea?
The canonical SMILES for 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea is O=C(NNC(=S)NC1CCCCC1)c1cccc(S(=O)(=O)Nc2ccccc2Cl)c1.
What is the InChIKey of 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea?
The InChIKey is IKXDUVWMIQXHKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3S2/c21-17-11-4-5-12-18(17)25-30(27,28)16-10-6-7-14(13-16)19(26)23-24-20(29)22-15-8-2-1-3-9-15/h4-7,10-13,15,25H,1-3,8-9H2,(H,23,26)(H2,22,24,29).
What are the key properties of 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea?
1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea has a molecular weight of 467.02 g/mol, XLogP of 3.58, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-chlorophenyl)sulfamoyl]benzoyl]amino]-3-cyclohexylthiourea is sourced from PubChem (CID 2350010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).