1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea

C19H19N3O2S — CID 19373590

IUPAC1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
SMILESCC1(C)Oc2ccc(C#N)cc2C(NC(=S)Nc2ccccc2)C1O
InChIInChI=1S/C19H19N3O2S/c1-19(2)17(23)16(14-10-12(11-20)8-9-15(14)24-19)22-18(25)21-13-6-4-3-5-7-13/h3-10,16-17,23H,1-2H3,(H2,21,22,25)
InChIKeyLVJQVXODKDYKSE-UHFFFAOYSA-N
MW353.45 g/mol
LogP3.12
Rot. Bonds2

About 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea (PubChem CID 19373590) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
PubChem CID19373590
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea
SMILESCC1(C)Oc2ccc(C#N)cc2C(NC(=S)Nc2ccccc2)C1O
InChIInChI=1S/C19H19N3O2S/c1-19(2)17(23)16(14-10-12(11-20)8-9-15(14)24-19)22-18(25)21-13-6-4-3-5-7-13/h3-10,16-17,23H,1-2H3,(H2,21,22,25)
InChIKeyLVJQVXODKDYKSE-UHFFFAOYSA-N
XLogP3.12
TPSA77.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.12
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

1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylurea
CID 15634868
(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-N-phenyl-3,4-dihydrochromene-4-carbothioamide
CID 15054565
1-[3-[[benzyl(methyl)amino]methyl]phenyl]-3-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)urea
CID 18950772
(E)-N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-phenylprop-2-enamide
CID 67809625
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-oxobutanamide
CID 18601769
N-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-fluorobenzamide
CID 70105277
N-[(3R,4S)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]formamide
CID 54513636
N-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)formamide
CID 15634848
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 18950809
1-[(3S,4R)-6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-3-[4-(1,2,4-oxadiazol-5-yl)phenyl]urea
CID 57297137
4-(4-chloroanilino)-3-hydroxy-2,2-dimethyl-3,4-dihydrochromene-6-carbonitrile
CID 14650532
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-[3-(5-methyl-1,2-oxazol-3-yl)phenyl]urea
CID 18950770

Frequently Asked Questions

What is the IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
The IUPAC name of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea (CID 19373590) is 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
The canonical SMILES for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea is CC1(C)Oc2ccc(C#N)cc2C(NC(=S)Nc2ccccc2)C1O.
What is the InChIKey of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
The InChIKey is LVJQVXODKDYKSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-19(2)17(23)16(14-10-12(11-20)8-9-15(14)24-19)22-18(25)21-13-6-4-3-5-7-13/h3-10,16-17,23H,1-2H3,(H2,21,22,25).
What are the key properties of 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea?
1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea has a molecular weight of 353.45 g/mol, XLogP of 3.12, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-cyano-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylthiourea is sourced from PubChem (CID 19373590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).