methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate

C11H12N2S3 — CID 14903806

IUPACmethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
SMILESCSC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C11H12N2S3/c1-15-11(14)13-10-8(6-12)7-4-2-3-5-9(7)16-10/h2-5H2,1H3,(H,13,14)
InChIKeyTUVSFWHUXDMQHO-UHFFFAOYSA-N
MW268.43 g/mol
LogP3.56
Rot. Bonds1

About methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate

methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate (PubChem CID 14903806) has the molecular formula C11H12N2S3 and a molecular weight of 268.43 g/mol. Its IUPAC name is methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate.

Molecular Properties

Compound Namemethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
PubChem CID14903806
Molecular FormulaC11H12N2S3
Molecular Weight268.43 g/mol
Exact Mass268.02
IUPAC Namemethyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
SMILESCSC(=S)Nc1sc2c(c1C#N)CCCC2
InChIInChI=1S/C11H12N2S3/c1-15-11(14)13-10-8(6-12)7-4-2-3-5-9(7)16-10/h2-5H2,1H3,(H,13,14)
InChIKeyTUVSFWHUXDMQHO-UHFFFAOYSA-N
XLogP3.56
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
CID 3005174
2-[bis(methylsulfanyl)methylideneamino]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 10359851
methyl (E)-2-cyano-3-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-3-methylsulfanylprop-2-enoate
CID 10246244
N-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)cyclobutanecarboxamide
CID 17172917
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexanecarboxamide
CID 847352
N,N'-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 3131765
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
2-amino-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)propanamide
CID 110460122
1-N,4-N-bis(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclohexane-1,4-dicarboxamide
CID 2375460
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)cyclopropanecarboxamide
CID 679001
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
2-(ethylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 57355508

Frequently Asked Questions

What is the IUPAC name of methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate?
The IUPAC name of methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate (CID 14903806) is methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate.
What is the SMILES notation for methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate?
The canonical SMILES for methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate is CSC(=S)Nc1sc2c(c1C#N)CCCC2.
What is the InChIKey of methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate?
The InChIKey is TUVSFWHUXDMQHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2S3/c1-15-11(14)13-10-8(6-12)7-4-2-3-5-9(7)16-10/h2-5H2,1H3,(H,13,14).
What are the key properties of methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate?
methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate has a molecular weight of 268.43 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate is sourced from PubChem (CID 14903806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).