[(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea

C15H17N3S — CID 40562328

IUPAC[(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2
InChIInChI=1S/C15H17N3S/c16-15(19)18-17-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2,(H3,16,18,19)/b17-14+/t9?,10-,11+,12-,13?/m1/s1
InChIKeyGHRWKAIRQCQQHH-UWKWJIETSA-N
MW271.39 g/mol
LogP2.13
Rot. Bonds3

About [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea

[(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea (PubChem CID 40562328) has the molecular formula C15H17N3S and a molecular weight of 271.39 g/mol. Its IUPAC name is [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea
PubChem CID40562328
Molecular FormulaC15H17N3S
Molecular Weight271.39 g/mol
Exact Mass271.11
IUPAC Name[(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea
SMILESNC(=S)N/N=C(\c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2
InChIInChI=1S/C15H17N3S/c16-15(19)18-17-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2,(H3,16,18,19)/b17-14+/t9?,10-,11+,12-,13?/m1/s1
InChIKeyGHRWKAIRQCQQHH-UWKWJIETSA-N
XLogP2.13
TPSA50.41 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 ≤ 52.13
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 [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea with MolForge

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Related Compounds

[[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]amino]thiourea
CID 3306855
(NZ)-N-[phenyl(3-tricyclo[2.2.1.02,6]heptanyl)methylidene]hydroxylamine
CID 6369716
[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 78165247
(1-phenylethylideneamino)thiourea
CID 912962
aminothiourea;(4-benzoylphenyl)-phenylmethanone;[[(4-benzoylphenyl)-phenylmethylidene]amino]thiourea
CID 158596091
[[(2,4-dihydroxyphenyl)-phenylmethylidene]amino]thiourea
CID 3958079
[(E)-1,2-diphenylethylideneamino]thiourea
CID 52945875
[(E)-[cyclobutyl(phenyl)methylidene]amino]urea
CID 5381908
[(3-chloro-1-phenylpropylidene)amino]thiourea
CID 174499987
[(2-hydroxyimino-1-phenylethylidene)amino]thiourea
CID 151020429
[(Z)-[(2E)-2-hydroxyimino-1-phenylethylidene]amino]thiourea
CID 139074433
4-(carbamothioylhydrazinylidene)-4-phenylbutanoic acid
CID 3038095

Frequently Asked Questions

What is the IUPAC name of [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea?
The IUPAC name of [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea (CID 40562328) is [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea?
The canonical SMILES for [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea is NC(=S)N/N=C(\c1ccccc1)[C@@H]1C2C[C@@H]3C1[C@@H]3C2.
What is the InChIKey of [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea?
The InChIKey is GHRWKAIRQCQQHH-UWKWJIETSA-N. The full InChI is InChI=1S/C15H17N3S/c16-15(19)18-17-14(8-4-2-1-3-5-8)12-9-6-10-11(7-9)13(10)12/h1-5,9-13H,6-7H2,(H3,16,18,19)/b17-14+/t9?,10-,11+,12-,13?/m1/s1.
What are the key properties of [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea?
[(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea has a molecular weight of 271.39 g/mol, XLogP of 2.13, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[phenyl-[(1S,3R,6R)-3-tricyclo[2.2.1.02,6]heptanyl]methylidene]amino]thiourea is sourced from PubChem (CID 40562328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).