1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

C15H13ClF3N3S — CID 40880217

IUPAC1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C2/C[C@@H]3C=CC[C@@H]23)c1
InChIInChI=1S/C15H13ClF3N3S/c16-11-5-4-9(15(17,18)19)7-13(11)20-14(23)22-21-12-6-8-2-1-3-10(8)12/h1-2,4-5,7-8,10H,3,6H2,(H2,20,22,23)/b21-12-/t8-,10+/m0/s1
InChIKeyOOLPSPFENZMUGE-GGVQKYQNSA-N
MW359.80 g/mol
LogP4.60
Rot. Bonds2

About 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea

1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (PubChem CID 40880217) has the molecular formula C15H13ClF3N3S and a molecular weight of 359.80 g/mol. Its IUPAC name is 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
PubChem CID40880217
Molecular FormulaC15H13ClF3N3S
Molecular Weight359.80 g/mol
Exact Mass359.05
IUPAC Name1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
SMILESFC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C2/C[C@@H]3C=CC[C@@H]23)c1
InChIInChI=1S/C15H13ClF3N3S/c16-11-5-4-9(15(17,18)19)7-13(11)20-14(23)22-21-12-6-8-2-1-3-10(8)12/h1-2,4-5,7-8,10H,3,6H2,(H2,20,22,23)/b21-12-/t8-,10+/m0/s1
InChIKeyOOLPSPFENZMUGE-GGVQKYQNSA-N
XLogP4.60
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.80
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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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Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea (CID 40880217) is 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is FC(F)(F)c1ccc(Cl)c(NC(=S)N/N=C2/C[C@@H]3C=CC[C@@H]23)c1.
What is the InChIKey of 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
The InChIKey is OOLPSPFENZMUGE-GGVQKYQNSA-N. The full InChI is InChI=1S/C15H13ClF3N3S/c16-11-5-4-9(15(17,18)19)7-13(11)20-14(23)22-21-12-6-8-2-1-3-10(8)12/h1-2,4-5,7-8,10H,3,6H2,(H2,20,22,23)/b21-12-/t8-,10+/m0/s1.
What are the key properties of 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea?
1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea has a molecular weight of 359.80 g/mol, XLogP of 4.60, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 40880217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).