[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate

C16H15ClN4OS2 — CID 8866372

IUPAC[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C16H15ClN4OS2/c1-18-16(19-2)24-8-12-20-14(22)13-11(7-23-15(13)21-12)9-3-5-10(17)6-4-9/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyNMVKVKCOCXOKFG-UHFFFAOYSA-N
MW378.91 g/mol
LogP3.74
Rot. Bonds3

About [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate

[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate (PubChem CID 8866372) has the molecular formula C16H15ClN4OS2 and a molecular weight of 378.91 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
PubChem CID8866372
Molecular FormulaC16H15ClN4OS2
Molecular Weight378.91 g/mol
Exact Mass378.04
IUPAC Name[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate
SMILESC/N=C(\NC)SCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1
InChIInChI=1S/C16H15ClN4OS2/c1-18-16(19-2)24-8-12-20-14(22)13-11(7-23-15(13)21-12)9-3-5-10(17)6-4-9/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21,22)
InChIKeyNMVKVKCOCXOKFG-UHFFFAOYSA-N
XLogP3.74
TPSA70.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.91
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl N,N'-dimethylcarbamimidothioate
CID 8866259
5-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28868373
2-[(4-chlorophenyl)methyl]-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890377
2-[(4-chlorophenyl)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 986669
N-(4-chlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 35351047
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl-[(4-fluorophenyl)methyl]-methylazanium
CID 8015405
5-(4-chlorophenyl)-2-[(2,6-dimethylmorpholin-4-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 5181890
2-butylsulfanyl-5-(4-chlorophenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 7309625
2-[(4-chlorophenyl)methyl]-5-(5,6,7,8-tetrahydronaphthalen-2-yl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890342
5-(4-chlorophenyl)-2-[(4-pentan-3-ylpyridin-1-ium-1-yl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 31622793
5-(4-fluorophenyl)-2-[(2-fluorophenyl)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 28889653
5-(4-chlorophenyl)-2-[[2-hydroxypropyl(prop-2-enyl)amino]methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 46151610

Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
The IUPAC name of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate (CID 8866372) is [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate.
What is the SMILES notation for [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
The canonical SMILES for [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate is C/N=C(\NC)SCc1nc2scc(-c3ccc(Cl)cc3)c2c(=O)[nH]1.
What is the InChIKey of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
The InChIKey is NMVKVKCOCXOKFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4OS2/c1-18-16(19-2)24-8-12-20-14(22)13-11(7-23-15(13)21-12)9-3-5-10(17)6-4-9/h3-7H,8H2,1-2H3,(H,18,19)(H,20,21,22).
What are the key properties of [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate?
[5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate has a molecular weight of 378.91 g/mol, XLogP of 3.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methyl N,N'-dimethylcarbamimidothioate is sourced from PubChem (CID 8866372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).