1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea

C17H18ClN3OS2 — CID 16553936

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NC1CC2CCC1C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H18ClN3OS2/c18-14-11-3-1-2-4-13(11)24-15(14)16(22)20-21-17(23)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,20,22)(H2,19,21,23)
InChIKeyCSWWHGDDKCDYQX-UHFFFAOYSA-N
MW379.94 g/mol
LogP3.85
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea (PubChem CID 16553936) has the molecular formula C17H18ClN3OS2 and a molecular weight of 379.94 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
PubChem CID16553936
Molecular FormulaC17H18ClN3OS2
Molecular Weight379.94 g/mol
Exact Mass379.06
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea
SMILESO=C(NNC(=S)NC1CC2CCC1C2)c1sc2ccccc2c1Cl
InChIInChI=1S/C17H18ClN3OS2/c18-14-11-3-1-2-4-13(11)24-15(14)16(22)20-21-17(23)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,20,22)(H2,19,21,23)
InChIKeyCSWWHGDDKCDYQX-UHFFFAOYSA-N
XLogP3.85
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.94
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea with MolForge

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Related Compounds

1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-hydroxybenzoyl)amino]thiourea
CID 11919283
3-chloro-N'-(cyclohexanecarbonyl)-1-benzothiophene-2-carbohydrazide
CID 923362
1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(5-methylthiophene-2-carbonyl)amino]thiourea
CID 98331191
1-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-cyclohexylurea
CID 2837015
1-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(3-hydroxynaphthalene-2-carbonyl)amino]thiourea
CID 98552547
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 98083131
1-benzyl-3-[[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]carbamothioylamino]thiourea
CID 7859701
1-[(1S,2S,3R)-2,3-dimethylcyclohexyl]-3-[(3-methyl-1-benzothiophene-2-carbonyl)amino]thiourea
CID 11936462
N-(1-azabicyclo[2.2.2]octan-3-yl)-3-chloro-1-benzothiophene-2-carboxamide
CID 4012468
1-(2-bicyclo[2.2.1]heptanyl)-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 5163035
1-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(2-thiophen-2-ylquinoline-4-carbonyl)amino]thiourea
CID 6590973
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea (CID 16553936) is 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea is O=C(NNC(=S)NC1CC2CCC1C2)c1sc2ccccc2c1Cl.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea?
The InChIKey is CSWWHGDDKCDYQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3OS2/c18-14-11-3-1-2-4-13(11)24-15(14)16(22)20-21-17(23)19-12-8-9-5-6-10(12)7-9/h1-4,9-10,12H,5-8H2,(H,20,22)(H2,19,21,23).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea has a molecular weight of 379.94 g/mol, XLogP of 3.85, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]thiourea is sourced from PubChem (CID 16553936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).