1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea

C15H15Cl2N3S — CID 2823961

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(Cl)c(Cl)c1)NC1CC2C=CC1C2
InChIInChI=1S/C15H15Cl2N3S/c16-12-4-2-10(6-13(12)17)8-18-20-15(21)19-14-7-9-1-3-11(14)5-9/h1-4,6,8-9,11,14H,5,7H2,(H2,19,20,21)
InChIKeyQMBXKKQAQSNTDW-UHFFFAOYSA-N
MW340.28 g/mol
LogP3.76
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea (PubChem CID 2823961) has the molecular formula C15H15Cl2N3S and a molecular weight of 340.28 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
PubChem CID2823961
Molecular FormulaC15H15Cl2N3S
Molecular Weight340.28 g/mol
Exact Mass339.04
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
SMILESS=C(NN=Cc1ccc(Cl)c(Cl)c1)NC1CC2C=CC1C2
InChIInChI=1S/C15H15Cl2N3S/c16-12-4-2-10(6-13(12)17)8-18-20-15(21)19-14-7-9-1-3-11(14)5-9/h1-4,6,8-9,11,14H,5,7H2,(H2,19,20,21)
InChIKeyQMBXKKQAQSNTDW-UHFFFAOYSA-N
XLogP3.76
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.28
LogP ≤ 53.76
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'}

Analyze 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]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-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
CID 85068553
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461
1-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
CID 11859543
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 98083182
1-(1-adamantyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 4579690
methyl 4-[(Z)-[[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 98104491
methyl 4-[(Z)-[[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]carbamothioylhydrazinylidene]methyl]-1-methylpyrrole-2-carboxylate
CID 18389087
1-[(3,4-dichlorophenyl)methylideneamino]-3-(1,1-dioxothiolan-3-yl)thiourea
CID 2874716
1-[(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 2423820
1-[(E)-(3,4-dichlorophenyl)methylideneamino]-3-ethylthiourea
CID 6905153
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-(2-bicyclo[2.2.1]hept-5-enylcarbamothioylamino)thiourea
CID 2803212
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea (CID 2823961) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea is S=C(NN=Cc1ccc(Cl)c(Cl)c1)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
The InChIKey is QMBXKKQAQSNTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3S/c16-12-4-2-10(6-13(12)17)8-18-20-15(21)19-14-7-9-1-3-11(14)5-9/h1-4,6,8-9,11,14H,5,7H2,(H2,19,20,21).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea has a molecular weight of 340.28 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 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-[(3,4-dichlorophenyl)methylideneamino]thiourea is sourced from PubChem (CID 2823961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).