1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea

C13H15N3S2 — CID 2220316

IUPAC1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H15N3S2/c1-2-7-15-13(17)16-12-10(8-14)9-5-3-4-6-11(9)18-12/h2H,1,3-7H2,(H2,15,16,17)
InChIKeyDJZYHRCJRJQUCW-UHFFFAOYSA-N
MW277.42 g/mol
LogP2.97
Rot. Bonds3

About 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea

1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea (PubChem CID 2220316) has the molecular formula C13H15N3S2 and a molecular weight of 277.42 g/mol. Its IUPAC name is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea.

Molecular Properties

Compound Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea
PubChem CID2220316
Molecular FormulaC13H15N3S2
Molecular Weight277.42 g/mol
Exact Mass277.07
IUPAC Name1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea
SMILESC=CCNC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C13H15N3S2/c1-2-7-15-13(17)16-12-10(8-14)9-5-3-4-6-11(9)18-12/h2H,1,3-7H2,(H2,15,16,17)
InChIKeyDJZYHRCJRJQUCW-UHFFFAOYSA-N
XLogP2.97
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.42
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-N'-ethylthiourea
CID 2816056
1-Benzyl-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
CID 163184715
2-(Methylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 826484
1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-cyclopentylurea
CID 44431828
2-(Ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-N'-(4-fluorophenyl)thiourea
CID 681187
1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-phenylthiourea
CID 848906
2-[(2-Fluorophenyl)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 956443
1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-methylthiourea
CID 2815291
1-(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-fluorourea
CID 155749156
(3-Cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
CID 4052740
2-(Benzylamino)-4,5-dimethylthiophene-3-carbonitrile
CID 319451

Frequently Asked Questions

What is the IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea?
The IUPAC name of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea (CID 2220316) is 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea.
What is the SMILES notation for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea?
The canonical SMILES for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea is C=CCNC(=S)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea?
The InChIKey is DJZYHRCJRJQUCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3S2/c1-2-7-15-13(17)16-12-10(8-14)9-5-3-4-6-11(9)18-12/h2H,1,3-7H2,(H2,15,16,17).
What are the key properties of 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea?
1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea has a molecular weight of 277.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-prop-2-enylthiourea is sourced from PubChem (CID 2220316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).