1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea

C15H17N3S — CID 85068553

IUPAC1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
SMILESS=C(NN=Cc1ccccc1)NC1CC2C=CC1C2
InChIInChI=1S/C15H17N3S/c19-15(17-14-9-12-6-7-13(14)8-12)18-16-10-11-4-2-1-3-5-11/h1-7,10,12-14H,8-9H2,(H2,17,18,19)
InChIKeyDITSCCUQWBHFNI-UHFFFAOYSA-N
MW271.39 g/mol
LogP2.45
Rot. Bonds3

About 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea

1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea (PubChem CID 85068553) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea.

Molecular Properties

Compound Name1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
PubChem CID85068553
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea
SMILESS=C(NN=Cc1ccccc1)NC1CC2C=CC1C2
InChIInChI=1S/C15H17N3S/c19-15(17-14-9-12-6-7-13(14)8-12)18-16-10-11-4-2-1-3-5-11/h1-7,10,12-14H,8-9H2,(H2,17,18,19)
InChIKeyDITSCCUQWBHFNI-UHFFFAOYSA-N
XLogP2.45
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 52.45
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-[(1R,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-(4-nitrophenyl)methylideneamino]thiourea
CID 11859543
1-(2-bicyclo[2.2.1]hept-5-enyl)-3-[(3,4-dichlorophenyl)methylideneamino]thiourea
CID 2823961
1-[(1R,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(Z)-thiophen-2-ylmethylideneamino]thiourea
CID 98083182
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-[(E)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 135733461
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-[(E)-benzylideneamino]-3-hydroxythiourea
CID 16729007
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
1-[(1S,2S,4S)-2-bicyclo[2.2.1]hept-5-enyl]-3-(2-phenylethyl)thiourea
CID 99935997
1-(1-adamantyl)-3-[(Z)-benzylideneamino]thiourea
CID 5387330
1-amino-3-[(Z)-benzylideneamino]thiourea
CID 6082956

Frequently Asked Questions

What is the IUPAC name of 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea?
The IUPAC name of 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea (CID 85068553) is 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea.
What is the SMILES notation for 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea?
The canonical SMILES for 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea is S=C(NN=Cc1ccccc1)NC1CC2C=CC1C2.
What is the InChIKey of 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea?
The InChIKey is DITSCCUQWBHFNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3S/c19-15(17-14-9-12-6-7-13(14)8-12)18-16-10-11-4-2-1-3-5-11/h1-7,10,12-14H,8-9H2,(H2,17,18,19).
What are the key properties of 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea?
1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(benzylideneamino)-3-(2-bicyclo[2.2.1]hept-5-enyl)thiourea is sourced from PubChem (CID 85068553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).