1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea

C22H21N4S2+ — CID 6969583

IUPAC1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea
SMILESN#Cc1c(NC(=S)Nc2ccccc2)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C22H20N4S2/c23-13-19-18-11-12-26(14-16-7-3-1-4-8-16)15-20(18)28-21(19)25-22(27)24-17-9-5-2-6-10-17/h1-10H,11-12,14-15H2,(H2,24,25,27)/p+1
InChIKeyBNCHOUXHIKSPDQ-UHFFFAOYSA-O
MW405.57 g/mol
LogP3.57
Rot. Bonds4

About 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea

1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea (PubChem CID 6969583) has the molecular formula C22H21N4S2+ and a molecular weight of 405.57 g/mol. Its IUPAC name is 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea
PubChem CID6969583
Molecular FormulaC22H21N4S2+
Molecular Weight405.57 g/mol
Exact Mass405.12
IUPAC Name1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea
SMILESN#Cc1c(NC(=S)Nc2ccccc2)sc2c1CC[NH+](Cc1ccccc1)C2
InChIInChI=1S/C22H20N4S2/c23-13-19-18-11-12-26(14-16-7-3-1-4-8-16)15-20(18)28-21(19)25-22(27)24-17-9-5-2-6-10-17/h1-10H,11-12,14-15H2,(H2,24,25,27)/p+1
InChIKeyBNCHOUXHIKSPDQ-UHFFFAOYSA-O
XLogP3.57
TPSA52.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.57
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-2-methylsulfanylbenzamide
CID 7565026
1-(4-chlorophenyl)-3-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiourea
CID 3005174
2-(4-benzylpiperazine-1,4-diium-1-yl)-N-[(6R)-3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 2576820
ethyl 2-acetamido-6-benzyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carboxylate
CID 2429327
6-benzyl-2-[(E)-(2-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-3-carbonitrile
CID 135608574
1-benzyl-3-(3-cyano-5,5-dimethyl-4,7-dihydrothieno[2,3-c]pyran-2-yl)thiourea
CID 1130541
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-phenyl-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylacetamide
CID 19317502
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(4-phenyl-1,2,3,6-tetrahydropyridin-1-ium-1-yl)propanamide
CID 8759252
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-(phenylcarbamothioylamino)phenyl]sulfanylbutanamide
CID 19317473
N-(6-benzyl-3-cyano-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)-2-[3-[(4-methylphenyl)carbamothioylamino]phenyl]sulfanylacetamide
CID 19317572
N-[(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)carbamothioyl]-4-phenylbenzamide
CID 4955468
2-[(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)iminomethyl]-6-nitrophenolate
CID 7114248

Frequently Asked Questions

What is the IUPAC name of 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea?
The IUPAC name of 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea (CID 6969583) is 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea?
The canonical SMILES for 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea is N#Cc1c(NC(=S)Nc2ccccc2)sc2c1CC[NH+](Cc1ccccc1)C2.
What is the InChIKey of 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea?
The InChIKey is BNCHOUXHIKSPDQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H20N4S2/c23-13-19-18-11-12-26(14-16-7-3-1-4-8-16)15-20(18)28-21(19)25-22(27)24-17-9-5-2-6-10-17/h1-10H,11-12,14-15H2,(H2,24,25,27)/p+1.
What are the key properties of 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea?
1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea has a molecular weight of 405.57 g/mol, XLogP of 3.57, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-benzyl-3-cyano-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-6-ium-2-yl)-3-phenylthiourea is sourced from PubChem (CID 6969583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).