1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea

C18H19N3OS2 — CID 1130541

IUPAC1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea
SMILESCC1(C)Cc2c(sc(NC(=S)NCc3ccccc3)c2C#N)CO1
InChIInChI=1S/C18H19N3OS2/c1-18(2)8-13-14(9-19)16(24-15(13)11-22-18)21-17(23)20-10-12-6-4-3-5-7-12/h3-7H,8,10-11H2,1-2H3,(H2,20,21,23)
InChIKeySTUHECVHGIEQOQ-UHFFFAOYSA-N
MW357.50 g/mol
LogP3.96
Rot. Bonds3

About 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea

1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea (PubChem CID 1130541) has the molecular formula C18H19N3OS2 and a molecular weight of 357.50 g/mol. Its IUPAC name is 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea.

Molecular Properties

Compound Name1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea
PubChem CID1130541
Molecular FormulaC18H19N3OS2
Molecular Weight357.50 g/mol
Exact Mass357.10
IUPAC Name1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea
SMILESCC1(C)Cc2c(sc(NC(=S)NCc3ccccc3)c2C#N)CO1
InChIInChI=1S/C18H19N3OS2/c1-18(2)8-13-14(9-19)16(24-15(13)11-22-18)21-17(23)20-10-12-6-4-3-5-7-12/h3-7H,8,10-11H2,1-2H3,(H2,20,21,23)
InChIKeySTUHECVHGIEQOQ-UHFFFAOYSA-N
XLogP3.96
TPSA57.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(ethoxymethylamino)-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-3-carbonitrile
CID 25249118
(1R,6R)-4-chloro-6-[(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1002032
N-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)-2-oxo-1-oxaspiro[4.5]decane-4-carboxamide
CID 5217689
1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea
CID 6969583
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
N'-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N-(2-phenylethyl)oxamide
CID 45128244
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]benzamide
CID 40551403
ethyl 3-[(5,5-dimethyl-3-phenyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)amino]-3-oxo-2-phenylpropanoate
CID 23857720
N-benzylethanethioamide
CID 3598879
1-benzyl-3-propylthiourea
CID 12725927
ethyl 2-(benzylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2861814
N-[[(6R)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamothioyl]-4-phenylmethoxybenzamide
CID 26020277

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea?
The IUPAC name of 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea (CID 1130541) is 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea.
What is the SMILES notation for 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea?
The canonical SMILES for 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea is CC1(C)Cc2c(sc(NC(=S)NCc3ccccc3)c2C#N)CO1.
What is the InChIKey of 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea?
The InChIKey is STUHECVHGIEQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3OS2/c1-18(2)8-13-14(9-19)16(24-15(13)11-22-18)21-17(23)20-10-12-6-4-3-5-7-12/h3-7H,8,10-11H2,1-2H3,(H2,20,21,23).
What are the key properties of 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea?
1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea has a molecular weight of 357.50 g/mol, XLogP of 3.96, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea is sourced from PubChem (CID 1130541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).