1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea

C16H22N4S2 — CID 2803212

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2
InChIInChI=1S/C16H22N4S2/c21-15(17-13-7-9-1-3-11(13)5-9)19-20-16(22)18-14-8-10-2-4-12(14)6-10/h1-4,9-14H,5-8H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyDRSWSIYULRPJJV-UHFFFAOYSA-N
MW334.51 g/mol
LogP1.76
Rot. Bonds2

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea (PubChem CID 2803212) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
PubChem CID2803212
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
SMILESS=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2
InChIInChI=1S/C16H22N4S2/c21-15(17-13-7-9-1-3-11(13)5-9)19-20-16(22)18-14-8-10-2-4-12(14)6-10/h1-4,9-14H,5-8H2,(H2,17,19,21)(H2,18,20,22)
InChIKeyDRSWSIYULRPJJV-UHFFFAOYSA-N
XLogP1.76
TPSA48.12 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.51
LogP ≤ 51.76
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-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)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-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylamino]thiourea
CID 99719772
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(propan-2-ylcarbamothioylamino)thiourea
CID 98083223
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-hydroxyethylamino)thiourea
CID 18389829
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(2-chlorophenyl)carbamothioylamino]thiourea
CID 51378148
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(furan-2-carbonylamino)thiourea
CID 99937052
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-methylbut-3-yn-2-yl)thiourea
CID 98080335
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(4-bromo-3-chlorophenyl)carbamothioylamino]thiourea
CID 2803558
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-pyridin-4-ylthiourea
CID 21409353
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-(4-hydroxy-2-methylbutan-2-yl)thiourea
CID 11889411
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1S,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080277
1-[(1R,2R,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(1R,5S)-3,3,5-trimethylcyclohexyl]thiourea
CID 98080281

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea (CID 2803212) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea is S=C(NNC(=S)NC1CC2C=CC1C2)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea?
The InChIKey is DRSWSIYULRPJJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4S2/c21-15(17-13-7-9-1-3-11(13)5-9)19-20-16(22)18-14-8-10-2-4-12(14)6-10/h1-4,9-14H,5-8H2,(H2,17,19,21)(H2,18,20,22).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea has a molecular weight of 334.51 g/mol, XLogP of 1.76, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea is sourced from PubChem (CID 2803212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).