1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea

C18H18N4OS2 — CID 10785411

IUPAC1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H18N4OS2/c1-23-12-8-6-11(7-9-12)21-18(24)22-16-15-13-4-2-3-5-14(13)25-17(15)20-10-19-16/h6-10H,2-5H2,1H3,(H2,19,20,21,22,24)
InChIKeyVBNKHIWBAZENAD-UHFFFAOYSA-N
MW370.50 g/mol
LogP4.39
Rot. Bonds3

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

1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea (PubChem CID 10785411) has the molecular formula C18H18N4OS2 and a molecular weight of 370.50 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea
PubChem CID10785411
Molecular FormulaC18H18N4OS2
Molecular Weight370.50 g/mol
Exact Mass370.09
IUPAC Name1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea
SMILESCOc1ccc(NC(=S)Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C18H18N4OS2/c1-23-12-8-6-11(7-9-12)21-18(24)22-16-15-13-4-2-3-5-14(13)25-17(15)20-10-19-16/h6-10H,2-5H2,1H3,(H2,19,20,21,22,24)
InChIKeyVBNKHIWBAZENAD-UHFFFAOYSA-N
XLogP4.39
TPSA59.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.50
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-1-(4-methoxyphenyl)ethylideneamino]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9409429
(2S)-N-(4-methoxyphenyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylsulfanyl)propanamide
CID 1093548
4-methoxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzenesulfonohydrazide
CID 1157296
tert-butyl 3-[4-[(4-methoxyphenyl)carbamothioylamino]anilino]-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraene-11-carboxylate
CID 155813954
N-(3-methoxyphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine;hydrochloride
CID 44635683
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N-(4-ethoxyphenyl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 951473
3,4,5-trimethoxy-N-(8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)benzamide
CID 3946042
(7S)-N-(4-methoxyphenyl)-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 727499
1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea
CID 863539
N-[(2-chloro-6-methoxyquinolin-3-yl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 3816268
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea?
The IUPAC name of 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea (CID 10785411) is 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea?
The canonical SMILES for 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea is COc1ccc(NC(=S)Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea?
The InChIKey is VBNKHIWBAZENAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4OS2/c1-23-12-8-6-11(7-9-12)21-18(24)22-16-15-13-4-2-3-5-14(13)25-17(15)20-10-19-16/h6-10H,2-5H2,1H3,(H2,19,20,21,22,24).
What are the key properties of 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea?
1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea has a molecular weight of 370.50 g/mol, XLogP of 4.39, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)thiourea is sourced from PubChem (CID 10785411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).