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

C16H22N4S2 — CID 99719772

IUPAC1-[(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
SMILESS=C(NNC(=S)N[C@@H]1C[C@@H]2C=C[C@@H]1C2)N[C@@H]1C[C@@H]2C=C[C@@H]1C2
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)/t9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyDRSWSIYULRPJJV-FAYOZSNISA-N
MW334.51 g/mol
LogP1.76
Rot. Bonds2

About 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

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 (PubChem CID 99719772) has the molecular formula C16H22N4S2 and a molecular weight of 334.51 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID99719772
Molecular FormulaC16H22N4S2
Molecular Weight334.51 g/mol
Exact Mass334.13
IUPAC Name1-[(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
SMILESS=C(NNC(=S)N[C@@H]1C[C@@H]2C=C[C@@H]1C2)N[C@@H]1C[C@@H]2C=C[C@@H]1C2
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)/t9-,10-,11-,12-,13-,14-/m1/s1
InChIKeyDRSWSIYULRPJJV-FAYOZSNISA-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'}

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Related Compounds

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CID 51378148
1-[(1S,2S,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-cyclododecylthiourea
CID 7189055
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CID 98080335
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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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is S=C(NNC(=S)N[C@@H]1C[C@@H]2C=C[C@@H]1C2)N[C@@H]1C[C@@H]2C=C[C@@H]1C2.
What is the InChIKey of 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?
The InChIKey is DRSWSIYULRPJJV-FAYOZSNISA-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)/t9-,10-,11-,12-,13-,14-/m1/s1.
What are the key properties of 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?
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 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-[(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 is sourced from PubChem (CID 99719772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).