1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride

C16H27ClN4O2S2 — CID 155568890

IUPAC1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride
SMILESCl.NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C16H26N4O2S2.ClH/c17-11-12-18-24(21,22)15-9-7-14(8-10-15)20-16(23)19-13-5-3-1-2-4-6-13;/h7-10,13,18H,1-6,11-12,17H2,(H2,19,20,23);1H
InChIKeyHKQJFLATMLTUBR-UHFFFAOYSA-N
MW407.01 g/mol
LogP2.35
Rot. Bonds6

About 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride

1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride (PubChem CID 155568890) has the molecular formula C16H27ClN4O2S2 and a molecular weight of 407.01 g/mol. Its IUPAC name is 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride.

Molecular Properties

Compound Name1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride
PubChem CID155568890
Molecular FormulaC16H27ClN4O2S2
Molecular Weight407.01 g/mol
Exact Mass406.13
IUPAC Name1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride
SMILESCl.NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCCCC2)cc1
InChIInChI=1S/C16H26N4O2S2.ClH/c17-11-12-18-24(21,22)15-9-7-14(8-10-15)20-16(23)19-13-5-3-1-2-4-6-13;/h7-10,13,18H,1-6,11-12,17H2,(H2,19,20,23);1H
InChIKeyHKQJFLATMLTUBR-UHFFFAOYSA-N
XLogP2.35
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.01
LogP ≤ 52.35
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-cyclohexylthiourea
CID 155566999
1-cyclopentyl-3-[4-[2-(methylamino)ethylsulfamoyl]phenyl]thiourea
CID 155518251
1-cyclopropyl-3-[4-(ethylsulfamoyl)phenyl]thiourea
CID 19680552
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-tert-butylthiourea;hydrochloride
CID 155559406
1-cyclohexyl-3-[4-[(2-methylphenyl)sulfamoyl]phenyl]thiourea
CID 19678760
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-[(4-chlorophenyl)methyl]thiourea;hydrochloride
CID 155549838
1-(4-chlorophenyl)-3-cyclododecylthiourea
CID 17263329
N-[4-[2-(cycloheptylamino)ethylsulfamoyl]phenyl]acetamide;hydrochloride
CID 119987153
1-cyclohexyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2210495
1-cyclooctyl-3-(4-nitrophenyl)thiourea
CID 8627304
1-cycloheptyl-3-phenylthiourea
CID 4085620
1-cyclopropyl-3-[4-[(3,4-dichlorophenyl)sulfamoyl]phenyl]thiourea
CID 19678676

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride?
The IUPAC name of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride (CID 155568890) is 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride.
What is the SMILES notation for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride?
The canonical SMILES for 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride is Cl.NCCNS(=O)(=O)c1ccc(NC(=S)NC2CCCCCC2)cc1.
What is the InChIKey of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride?
The InChIKey is HKQJFLATMLTUBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S2.ClH/c17-11-12-18-24(21,22)15-9-7-14(8-10-15)20-16(23)19-13-5-3-1-2-4-6-13;/h7-10,13,18H,1-6,11-12,17H2,(H2,19,20,23);1H.
What are the key properties of 1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride?
1-[4-(2-aminoethylsulfamoyl)phenyl]-3-cycloheptylthiourea;hydrochloride has a molecular weight of 407.01 g/mol, XLogP of 2.35, 6 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-cycloheptylthiourea;hydrochloride is sourced from PubChem (CID 155568890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).