1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea

C21H18N4OS3 — CID 10365875

IUPAC1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea
SMILESO=c1c2c3c(sc2nc(-c2cccs2)n1NC(=S)Nc1ccccc1)CCCC3
InChIInChI=1S/C21H18N4OS3/c26-20-17-14-9-4-5-10-15(14)29-19(17)23-18(16-11-6-12-28-16)25(20)24-21(27)22-13-7-2-1-3-8-13/h1-3,6-8,11-12H,4-5,9-10H2,(H2,22,24,27)
InChIKeyKOYKXFBOBKSHFB-UHFFFAOYSA-N
MW438.60 g/mol
LogP5.01
Rot. Bonds3

About 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea

1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea (PubChem CID 10365875) has the molecular formula C21H18N4OS3 and a molecular weight of 438.60 g/mol. Its IUPAC name is 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea.

Molecular Properties

Compound Name1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea
PubChem CID10365875
Molecular FormulaC21H18N4OS3
Molecular Weight438.60 g/mol
Exact Mass438.06
IUPAC Name1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea
SMILESO=c1c2c3c(sc2nc(-c2cccs2)n1NC(=S)Nc1ccccc1)CCCC3
InChIInChI=1S/C21H18N4OS3/c26-20-17-14-9-4-5-10-15(14)29-19(17)23-18(16-11-6-12-28-16)25(20)24-21(27)22-13-7-2-1-3-8-13/h1-3,6-8,11-12H,4-5,9-10H2,(H2,22,24,27)
InChIKeyKOYKXFBOBKSHFB-UHFFFAOYSA-N
XLogP5.01
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.60
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-anilino-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)formamide
CID 911974
N-(3,4-dichlorophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528820
N-(3-nitrophenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529075
ethyl 10-[(4-methylphenyl)carbamothioylamino]-12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-triene-11-carboxylate
CID 23850980
5-thiophen-2-yl-8-thia-4,6-diazatricyclo[7.6.0.02,7]pentadeca-1(9),2(7),5-trien-3-one
CID 804280
N-(4-anilinophenyl)-2-[2-(diethylaminomethyl)-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl]acetamide
CID 28694709
4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-2-thiolate
CID 5030295
N-(4-methylphenyl)-2-[(4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2383568
N-cyclopentyl-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28529222
2-(2-methyl-4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-N-(2-methylphenyl)acetamide
CID 28530788
2-anilino-3-[(triphenyl-λ5-phosphanylidene)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 11455901
N-(2,5-dimethylphenyl)-2-(4-oxo-2-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetamide
CID 28528800

Frequently Asked Questions

What is the IUPAC name of 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea?
The IUPAC name of 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea (CID 10365875) is 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea.
What is the SMILES notation for 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea?
The canonical SMILES for 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea is O=c1c2c3c(sc2nc(-c2cccs2)n1NC(=S)Nc1ccccc1)CCCC3.
What is the InChIKey of 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea?
The InChIKey is KOYKXFBOBKSHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4OS3/c26-20-17-14-9-4-5-10-15(14)29-19(17)23-18(16-11-6-12-28-16)25(20)24-21(27)22-13-7-2-1-3-8-13/h1-3,6-8,11-12H,4-5,9-10H2,(H2,22,24,27).
What are the key properties of 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea?
1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea has a molecular weight of 438.60 g/mol, XLogP of 5.01, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-oxo-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)-3-phenylthiourea is sourced from PubChem (CID 10365875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).