[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea

C16H21N3SSe — CID 100978173

IUPAC[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1/C[C@H](c2ccccc2)[Se][C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H21N3SSe/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-3,6-7,12,14-15H,4-5,8-10H2,(H3,17,19,20)/b18-13-/t12-,14-,15+/m0/s1
InChIKeyNDKKZUJAFWGNHM-OWOVBOPOSA-N
MW366.39 g/mol
LogP3.00
Rot. Bonds2

About [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea

[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea (PubChem CID 100978173) has the molecular formula C16H21N3SSe and a molecular weight of 366.39 g/mol. Its IUPAC name is [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea.

Molecular Properties

Compound Name[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea
PubChem CID100978173
Molecular FormulaC16H21N3SSe
Molecular Weight366.39 g/mol
Exact Mass367.06
IUPAC Name[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea
SMILESNC(=S)N/N=C1/C[C@H](c2ccccc2)[Se][C@H]2CCCC[C@@H]12
InChIInChI=1S/C16H21N3SSe/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-3,6-7,12,14-15H,4-5,8-10H2,(H3,17,19,20)/b18-13-/t12-,14-,15+/m0/s1
InChIKeyNDKKZUJAFWGNHM-OWOVBOPOSA-N
XLogP3.00
TPSA50.41 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.39
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'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)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]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

[(E)-[(2S,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]urea
CID 10337928
[(E)-(2-benzylcyclohexylidene)amino]thiourea
CID 24859540
[(E)-(3-methyl-2,6-diphenylselenan-4-ylidene)amino]urea
CID 11825208
[(1R,2R)-2-phenylcyclopentyl]thiourea
CID 54152607
[(Z)-[(2R)-2-(1-methylpyridin-1-ium-2-yl)cyclohexylidene]amino]thiourea
CID 8008736
[(Z)-[(4R)-2,5-dioxo-4-phenylpyrrolidin-3-ylidene]amino]thiourea
CID 98542255
1-benzyl-3-[[(2S)-2-cyclohexylcyclohexylidene]amino]thiourea
CID 7800933
[(2S)-2-phenylcyclohexyl]urea
CID 141176309
[[(1R,2S,4S,5R)-2,4-diphenyl-3-azoniabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 50944144
[[(1S,2S,4S,5S)-2,4-diphenyl-3-azabicyclo[3.3.1]nonan-9-ylidene]amino]urea
CID 99719880
N,N-dimethyl-2-phenylcyclohexan-1-amine
CID 14946175
8-methyl-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-one
CID 138058998

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea?
The IUPAC name of [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea (CID 100978173) is [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea.
What is the SMILES notation for [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea?
The canonical SMILES for [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea is NC(=S)N/N=C1/C[C@H](c2ccccc2)[Se][C@H]2CCCC[C@@H]12.
What is the InChIKey of [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea?
The InChIKey is NDKKZUJAFWGNHM-OWOVBOPOSA-N. The full InChI is InChI=1S/C16H21N3SSe/c17-16(20)19-18-13-10-15(11-6-2-1-3-7-11)21-14-9-5-4-8-12(13)14/h1-3,6-7,12,14-15H,4-5,8-10H2,(H3,17,19,20)/b18-13-/t12-,14-,15+/m0/s1.
What are the key properties of [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea?
[(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea has a molecular weight of 366.39 g/mol, XLogP of 3.00, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-[(2R,4aS,8aS)-2-phenyl-2,3,4a,5,6,7,8,8a-octahydroselenochromen-4-ylidene]amino]thiourea is sourced from PubChem (CID 100978173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).