1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea

C16H21N3O2S — CID 15743537

IUPAC1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N[C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C16H21N3O2S/c1-9(2)18-15(22)19-14-13(20)11-7-10(8-17)5-6-12(11)21-16(14,3)4/h5-7,9,13-14,20H,1-4H3,(H2,18,19,22)/t13-,14+/m1/s1
InChIKeyIFMVUMNMUOWNLF-KGLIPLIRSA-N
MW319.43 g/mol
LogP2.00
Rot. Bonds2

About 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea

1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea (PubChem CID 15743537) has the molecular formula C16H21N3O2S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea.

Molecular Properties

Compound Name1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea
PubChem CID15743537
Molecular FormulaC16H21N3O2S
Molecular Weight319.43 g/mol
Exact Mass319.14
IUPAC Name1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea
SMILESCC(C)NC(=S)N[C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C
InChIInChI=1S/C16H21N3O2S/c1-9(2)18-15(22)19-14-13(20)11-7-10(8-17)5-6-12(11)21-16(14,3)4/h5-7,9,13-14,20H,1-4H3,(H2,18,19,22)/t13-,14+/m1/s1
InChIKeyIFMVUMNMUOWNLF-KGLIPLIRSA-N
XLogP2.00
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4S)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-2-methylpropanamide
CID 54252066
1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-methylurea
CID 15743533
1-(6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl)-3-methylurea
CID 54129414
(3R,4S)-3-amino-4-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 54556142
(3S,4S)-4-hydroxy-2,2-dimethyl-3-[(1-methyl-2-oxo-4-pyridinyl)amino]-3,4-dihydrochromene-6-carbonitrile
CID 57042419
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
CID 19373590
N-tert-butyl-N-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]acetamide
CID 67797304
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl] (2S)-2-bromo-2-fluoroacetate
CID 101189548
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-methylacetamide
CID 15634845

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea?
The IUPAC name of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea (CID 15743537) is 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea.
What is the SMILES notation for 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea?
The canonical SMILES for 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea is CC(C)NC(=S)N[C@H]1[C@H](O)c2cc(C#N)ccc2OC1(C)C.
What is the InChIKey of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea?
The InChIKey is IFMVUMNMUOWNLF-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H21N3O2S/c1-9(2)18-15(22)19-14-13(20)11-7-10(8-17)5-6-12(11)21-16(14,3)4/h5-7,9,13-14,20H,1-4H3,(H2,18,19,22)/t13-,14+/m1/s1.
What are the key properties of 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea?
1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea has a molecular weight of 319.43 g/mol, XLogP of 2.00, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-6-cyano-4-hydroxy-2,2-dimethyl-3,4-dihydrochromen-3-yl]-3-propan-2-ylthiourea is sourced from PubChem (CID 15743537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).