4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile

C19H17N5S — CID 42992158

IUPAC4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
SMILESCc1nc(N/N=C/c2ccc(C#N)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H17N5S/c1-12-22-18(24-21-11-14-8-6-13(10-20)7-9-14)17-15-4-2-3-5-16(15)25-19(17)23-12/h6-9,11H,2-5H2,1H3,(H,22,23,24)/b21-11+
InChIKeyUSSCURFACYXLGX-SRZZPIQSSA-N
MW347.45 g/mol
LogP4.20
Rot. Bonds3

About 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile

4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile (PubChem CID 42992158) has the molecular formula C19H17N5S and a molecular weight of 347.45 g/mol. Its IUPAC name is 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile.

Molecular Properties

Compound Name4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
PubChem CID42992158
Molecular FormulaC19H17N5S
Molecular Weight347.45 g/mol
Exact Mass347.12
IUPAC Name4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
SMILESCc1nc(N/N=C/c2ccc(C#N)cc2)c2c3c(sc2n1)CCCC3
InChIInChI=1S/C19H17N5S/c1-12-22-18(24-21-11-14-8-6-13(10-20)7-9-14)17-15-4-2-3-5-16(15)25-19(17)23-12/h6-9,11H,2-5H2,1H3,(H,22,23,24)/b21-11+
InChIKeyUSSCURFACYXLGX-SRZZPIQSSA-N
XLogP4.20
TPSA73.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.45
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-[(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)amino]benzonitrile
CID 4137430
2-ethoxy-4-[[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenol
CID 3786070
2-ethyl-N-(furan-3-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 5183920
N-[(4-fluorophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3148106
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
4-[(E)-[(2-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]-2-methoxyphenol
CID 135646960
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile
CID 6218625
2-[(2Z)-2-[(4-methoxyphenyl)methylidene]hydrazinyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 6371913
2-ethyl-N-(furan-2-ylmethylideneamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 4583893
N-[(Z)-(2-methylphenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 58379466

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile?
The IUPAC name of 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile (CID 42992158) is 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile.
What is the SMILES notation for 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile?
The canonical SMILES for 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile is Cc1nc(N/N=C/c2ccc(C#N)cc2)c2c3c(sc2n1)CCCC3.
What is the InChIKey of 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile?
The InChIKey is USSCURFACYXLGX-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H17N5S/c1-12-22-18(24-21-11-14-8-6-13(10-20)7-9-14)17-15-4-2-3-5-16(15)25-19(17)23-12/h6-9,11H,2-5H2,1H3,(H,22,23,24)/b21-11+.
What are the key properties of 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile?
4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile has a molecular weight of 347.45 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[(2-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzonitrile is sourced from PubChem (CID 42992158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).