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

C15H16ClN3S — CID 9316293

IUPAC1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C1/C[C@@H]2C=CC[C@H]12
InChIInChI=1S/C15H16ClN3S/c1-9-12(16)6-3-7-13(9)17-15(20)19-18-14-8-10-4-2-5-11(10)14/h2-4,6-7,10-11H,5,8H2,1H3,(H2,17,19,20)/b18-14-/t10-,11-/m0/s1
InChIKeyPVVRXAMIAHXPLW-FMVACOBOSA-N
MW305.83 g/mol
LogP3.89
Rot. Bonds2

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

1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea (PubChem CID 9316293) has the molecular formula C15H16ClN3S and a molecular weight of 305.83 g/mol. Its IUPAC name is 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea
PubChem CID9316293
Molecular FormulaC15H16ClN3S
Molecular Weight305.83 g/mol
Exact Mass305.08
IUPAC Name1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea
SMILESCc1c(Cl)cccc1NC(=S)N/N=C1/C[C@@H]2C=CC[C@H]12
InChIInChI=1S/C15H16ClN3S/c1-9-12(16)6-3-7-13(9)17-15(20)19-18-14-8-10-4-2-5-11(10)14/h2-4,6-7,10-11H,5,8H2,1H3,(H2,17,19,20)/b18-14-/t10-,11-/m0/s1
InChIKeyPVVRXAMIAHXPLW-FMVACOBOSA-N
XLogP3.89
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.83
LogP ≤ 53.89
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

1-[(Z)-[(1R,5R)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-[2-chloro-5-(trifluoromethyl)phenyl]thiourea
CID 40880217
1-(3-chloro-2-methylphenyl)-3-cyclododecylthiourea
CID 2730972
1-(3-chloro-2-methylphenyl)-3-methylthiourea
CID 976431
N-[(Z)-[(1S,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-2-(2-chlorophenoxy)acetamide
CID 9315386
1-(3-chloro-2-methylphenyl)-3-(3-chlorophenyl)thiourea
CID 976499
1-(3-chloro-2-methylphenyl)-3-[(E)-[(E)-3-phenylprop-2-enylidene]amino]thiourea
CID 18274297
1-(3-chloro-2-methylphenyl)-3-[2-(dimethylamino)ethyl]thiourea
CID 8668575
1-(3-chloro-2-methylphenyl)-3-[(1R)-1-phenylethyl]thiourea
CID 8656271
1-(3-chloro-2-methylphenyl)-3-[(Z)-[(E)-4-phenylbut-3-en-2-ylidene]amino]thiourea
CID 6043094
1-(3-chloro-2-methylphenyl)-3-(4-phenylbut-3-en-2-ylideneamino)thiourea
CID 4230604
1-(3-chloro-2-methylphenyl)-3-[(1R,2S,3S)-2,3-dimethylcyclohexyl]thiourea
CID 11920775
methyl N-(3-chloro-2-methylphenyl)carbamodithioate
CID 12754788

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea (CID 9316293) is 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea is Cc1c(Cl)cccc1NC(=S)N/N=C1/C[C@@H]2C=CC[C@H]12.
What is the InChIKey of 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea?
The InChIKey is PVVRXAMIAHXPLW-FMVACOBOSA-N. The full InChI is InChI=1S/C15H16ClN3S/c1-9-12(16)6-3-7-13(9)17-15(20)19-18-14-8-10-4-2-5-11(10)14/h2-4,6-7,10-11H,5,8H2,1H3,(H2,17,19,20)/b18-14-/t10-,11-/m0/s1.
What are the key properties of 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea?
1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea has a molecular weight of 305.83 g/mol, XLogP of 3.89, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(1R,5S)-6-bicyclo[3.2.0]hept-2-enylidene]amino]-3-(3-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 9316293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).