1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea

C16H14ClN3S2 — CID 3005174

IUPAC1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
SMILESN#Cc1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C16H14ClN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21)
InChIKeyPZGNMVIJICYTHG-UHFFFAOYSA-N
MW347.90 g/mol
LogP4.96
Rot. Bonds2

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

1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea (PubChem CID 3005174) has the molecular formula C16H14ClN3S2 and a molecular weight of 347.90 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
PubChem CID3005174
Molecular FormulaC16H14ClN3S2
Molecular Weight347.90 g/mol
Exact Mass347.03
IUPAC Name1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
SMILESN#Cc1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2
InChIInChI=1S/C16H14ClN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21)
InChIKeyPZGNMVIJICYTHG-UHFFFAOYSA-N
XLogP4.96
TPSA47.85 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.90
LogP ≤ 54.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamodithioate
CID 14903806
1-N,4-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,4-dicarboxamide
CID 2452546
1-(3-cyano-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)-3-(3,4-dichlorophenyl)urea
CID 4161746
1-(4-tert-butylphenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)urea
CID 3570548
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]cyclopentanecarboxamide
CID 2222044
4-bromo-N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]benzamide
CID 54791460
2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)acetamide
CID 22195796
N-(3-cyano-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[b]thiophen-2-yl)-2,3-diphenylprop-2-enamide
CID 4134329
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
1-N,3-N-bis(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)benzene-1,3-dicarboxamide
CID 4642174
2-[4-(4-chlorophenyl)piperazin-1-yl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 22198448
N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamothioyl]-2-methoxybenzamide
CID 4778900

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
The IUPAC name of 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea (CID 3005174) is 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea.
What is the SMILES notation for 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
The canonical SMILES for 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea is N#Cc1c(NC(=S)Nc2ccc(Cl)cc2)sc2c1CCCC2.
What is the InChIKey of 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
The InChIKey is PZGNMVIJICYTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3S2/c17-10-5-7-11(8-6-10)19-16(21)20-15-13(9-18)12-3-1-2-4-14(12)22-15/h5-8H,1-4H2,(H2,19,20,21).
What are the key properties of 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea?
1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea has a molecular weight of 347.90 g/mol, XLogP of 4.96, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea is sourced from PubChem (CID 3005174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).