1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

C16H23N3O2S2 — CID 18557108

IUPAC1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H23N3O2S2/c17-23(20,21)14-5-2-11(3-6-14)7-8-18-16(22)19-15-10-12-1-4-13(15)9-12/h2-3,5-6,12-13,15H,1,4,7-10H2,(H2,17,20,21)(H2,18,19,22)/t12-,13-,15-/m1/s1
InChIKeyNRSPOXZIUNTYIF-UMVBOHGHSA-N
MW353.51 g/mol
LogP1.53
Rot. Bonds5

About 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea

1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (PubChem CID 18557108) has the molecular formula C16H23N3O2S2 and a molecular weight of 353.51 g/mol. Its IUPAC name is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.

Molecular Properties

Compound Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
PubChem CID18557108
Molecular FormulaC16H23N3O2S2
Molecular Weight353.51 g/mol
Exact Mass353.12
IUPAC Name1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
SMILESNS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1
InChIInChI=1S/C16H23N3O2S2/c17-23(20,21)14-5-2-11(3-6-14)7-8-18-16(22)19-15-10-12-1-4-13(15)9-12/h2-3,5-6,12-13,15H,1,4,7-10H2,(H2,17,20,21)(H2,18,19,22)/t12-,13-,15-/m1/s1
InChIKeyNRSPOXZIUNTYIF-UMVBOHGHSA-N
XLogP1.53
TPSA84.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.51
LogP ≤ 51.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 7943075
1-ethyl-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 748226
2-(4-sulfamoylphenyl)ethylcarbamodithioic acid
CID 82593514
1-benzyl-3-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]thiourea
CID 7472003
1-(4-bromophenyl)-3-[2-(4-sulfamoylphenyl)ethyl]thiourea
CID 25040998
1-[2-(4-chlorophenyl)ethyl]-3-(4-sulfamoylphenyl)thiourea
CID 1213468
N-[2-(4-sulfamoylphenyl)ethyl]cyclopent-3-ene-1-carboxamide
CID 64766938
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[4-(methylsulfonylmethyl)phenyl]thiourea
CID 98786916
N-[2-(4-hydroxyphenyl)ethyl]-N'-[2-(4-sulfamoylphenyl)ethyl]oxamide
CID 108503154
N'-cyclohexyl-N-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108942543
1-(1-adamantyl)-3-[2-(4-sulfamoylphenyl)ethyl]urea
CID 2942269
N-cyclopentyl-2,2-dimethyl-N'-[2-(4-sulfamoylphenyl)ethyl]propanediamide
CID 108958583

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The IUPAC name of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea (CID 18557108) is 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea.
What is the SMILES notation for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The canonical SMILES for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is NS(=O)(=O)c1ccc(CCNC(=S)N[C@@H]2C[C@@H]3CC[C@@H]2C3)cc1.
What is the InChIKey of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
The InChIKey is NRSPOXZIUNTYIF-UMVBOHGHSA-N. The full InChI is InChI=1S/C16H23N3O2S2/c17-23(20,21)14-5-2-11(3-6-14)7-8-18-16(22)19-15-10-12-1-4-13(15)9-12/h2-3,5-6,12-13,15H,1,4,7-10H2,(H2,17,20,21)(H2,18,19,22)/t12-,13-,15-/m1/s1.
What are the key properties of 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea?
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea has a molecular weight of 353.51 g/mol, XLogP of 1.53, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[2-(4-sulfamoylphenyl)ethyl]thiourea is sourced from PubChem (CID 18557108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).