1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea

C15H17ClN4S2 — CID 51378148

IUPAC1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
SMILESS=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccccc1Cl
InChIInChI=1S/C15H17ClN4S2/c16-11-3-1-2-4-12(11)17-14(21)19-20-15(22)18-13-8-9-5-6-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,17,19,21)(H2,18,20,22)/t9-,10+,13-/m0/s1
InChIKeyVFDHUCREADMVIA-CWSCBRNRSA-N
MW352.92 g/mol
LogP2.97
Rot. Bonds2

About 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea

1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea (PubChem CID 51378148) has the molecular formula C15H17ClN4S2 and a molecular weight of 352.92 g/mol. Its IUPAC name is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea.

Molecular Properties

Compound Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
PubChem CID51378148
Molecular FormulaC15H17ClN4S2
Molecular Weight352.92 g/mol
Exact Mass352.06
IUPAC Name1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
SMILESS=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccccc1Cl
InChIInChI=1S/C15H17ClN4S2/c16-11-3-1-2-4-12(11)17-14(21)19-20-15(22)18-13-8-9-5-6-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,17,19,21)(H2,18,20,22)/t9-,10+,13-/m0/s1
InChIKeyVFDHUCREADMVIA-CWSCBRNRSA-N
XLogP2.97
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.92
LogP ≤ 52.97
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]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-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
(1R,2S,4S)-N-(2-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 124568561
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 99936010
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2,4-dimethylphenyl)thiourea
CID 11859389
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
1-(2-chlorophenyl)-3-[(1S,5S)-8-cyclopropyl-8-azabicyclo[3.2.1]octan-3-yl]thiourea
CID 98109889
2-[(2-chlorophenyl)carbamothioylamino]benzenethiolate
CID 6932852
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S)-1,2-diphenylethyl]thiourea
CID 98080271
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[3-(trifluoromethyl)phenyl]thiourea
CID 2809373
1-(2-chlorophenyl)-3-(3-methylcyclopentyl)thiourea
CID 114550499

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea?
The IUPAC name of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea (CID 51378148) is 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea.
What is the SMILES notation for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea?
The canonical SMILES for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea is S=C(NNC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2)Nc1ccccc1Cl.
What is the InChIKey of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea?
The InChIKey is VFDHUCREADMVIA-CWSCBRNRSA-N. The full InChI is InChI=1S/C15H17ClN4S2/c16-11-3-1-2-4-12(11)17-14(21)19-20-15(22)18-13-8-9-5-6-10(13)7-9/h1-6,9-10,13H,7-8H2,(H2,17,19,21)(H2,18,20,22)/t9-,10+,13-/m0/s1.
What are the key properties of 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea?
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea has a molecular weight of 352.92 g/mol, XLogP of 2.97, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea is sourced from PubChem (CID 51378148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).