1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea

C17H19Cl2N3OS2 — CID 2803378

IUPAC1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESO=C(CSCc1c(Cl)cccc1Cl)NNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C17H19Cl2N3OS2/c18-13-2-1-3-14(19)12(13)8-25-9-16(23)21-22-17(24)20-15-7-10-4-5-11(15)6-10/h1-5,10-11,15H,6-9H2,(H,21,23)(H2,20,22,24)
InChIKeyVRVJCYXJYKDOLE-UHFFFAOYSA-N
MW416.40 g/mol
LogP3.69
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea

1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea (PubChem CID 2803378) has the molecular formula C17H19Cl2N3OS2 and a molecular weight of 416.40 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
PubChem CID2803378
Molecular FormulaC17H19Cl2N3OS2
Molecular Weight416.40 g/mol
Exact Mass415.03
IUPAC Name1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea
SMILESO=C(CSCc1c(Cl)cccc1Cl)NNC(=S)NC1CC2C=CC1C2
InChIInChI=1S/C17H19Cl2N3OS2/c18-13-2-1-3-14(19)12(13)8-25-9-16(23)21-22-17(24)20-15-7-10-4-5-11(15)6-10/h1-5,10-11,15H,6-9H2,(H,21,23)(H2,20,22,24)
InChIKeyVRVJCYXJYKDOLE-UHFFFAOYSA-N
XLogP3.69
TPSA53.16 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.40
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea (CID 2803378) is 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea is O=C(CSCc1c(Cl)cccc1Cl)NNC(=S)NC1CC2C=CC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
The InChIKey is VRVJCYXJYKDOLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3OS2/c18-13-2-1-3-14(19)12(13)8-25-9-16(23)21-22-17(24)20-15-7-10-4-5-11(15)6-10/h1-5,10-11,15H,6-9H2,(H,21,23)(H2,20,22,24).
What are the key properties of 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea?
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea has a molecular weight of 416.40 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[[2-[(2,6-dichlorophenyl)methylsulfanyl]acetyl]amino]thiourea is sourced from PubChem (CID 2803378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).