1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea

C19H21N3S — CID 4538200

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1cccc2ccccc12)NC1CC2CCC1C2
InChIInChI=1S/C19H21N3S/c23-19(21-18-11-13-8-9-15(18)10-13)22-20-12-16-6-3-5-14-4-1-2-7-17(14)16/h1-7,12-13,15,18H,8-11H2,(H2,21,22,23)
InChIKeyHQVRHGIQNYZRAN-UHFFFAOYSA-N
MW323.46 g/mol
LogP3.83
Rot. Bonds3

About 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea

1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea (PubChem CID 4538200) has the molecular formula C19H21N3S and a molecular weight of 323.46 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
PubChem CID4538200
Molecular FormulaC19H21N3S
Molecular Weight323.46 g/mol
Exact Mass323.15
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea
SMILESS=C(NN=Cc1cccc2ccccc12)NC1CC2CCC1C2
InChIInChI=1S/C19H21N3S/c23-19(21-18-11-13-8-9-15(18)10-13)22-20-12-16-6-3-5-14-4-1-2-7-17(14)16/h1-7,12-13,15,18H,8-11H2,(H2,21,22,23)
InChIKeyHQVRHGIQNYZRAN-UHFFFAOYSA-N
XLogP3.83
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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]heptanyl)-3-(naphthalen-1-ylmethylideneamino)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-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxyphenyl)methylideneamino]thiourea
CID 135908372
1-(2-bicyclo[2.2.1]heptanyl)-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135781374
1-[(1S,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 135748795
1-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]thiourea
CID 136766667
1,3-bis(naphthalen-1-ylmethylideneamino)thiourea
CID 5196948
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(4-hydroxyphenyl)methylideneamino]thiourea
CID 135933849
1-[(2S)-2-bicyclo[2.2.1]heptanyl]-3-[(4-methoxyphenyl)methylideneamino]thiourea
CID 2803750
1-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-3-[(Z)-(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 136766683
1-(2-bicyclo[2.2.1]heptanyl)-3-[(3,5-dichloro-2-hydroxyphenyl)methylideneamino]thiourea
CID 2803405
1-[(Z)-naphthalen-1-ylmethylideneamino]-3-phenylthiourea
CID 5417284
1-(2-bicyclo[2.2.1]heptanyl)-3-[(4-ethoxyphenyl)methylideneamino]thiourea
CID 2803409
1-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-3-(5-hydroxynaphthalen-1-yl)thiourea
CID 11934685

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea (CID 4538200) is 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea is S=C(NN=Cc1cccc2ccccc12)NC1CC2CCC1C2.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea?
The InChIKey is HQVRHGIQNYZRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3S/c23-19(21-18-11-13-8-9-15(18)10-13)22-20-12-16-6-3-5-14-4-1-2-7-17(14)16/h1-7,12-13,15,18H,8-11H2,(H2,21,22,23).
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea?
1-(2-bicyclo[2.2.1]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea has a molecular weight of 323.46 g/mol, XLogP of 3.83, 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]heptanyl)-3-(naphthalen-1-ylmethylideneamino)thiourea is sourced from PubChem (CID 4538200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).