1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea

C21H25N5O3S2 — CID 21011549

IUPAC1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H25N5O3S2/c1-2-3-12-22-21(27)26-31(28,29)15-10-8-14(9-11-15)25-19-18-16-6-4-5-7-17(16)30-20(18)24-13-23-19/h8-11,13H,2-7,12H2,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyLJNJLFPXNHWJOZ-UHFFFAOYSA-N
MW459.60 g/mol
LogP4.10
Rot. Bonds7

About 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea

1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea (PubChem CID 21011549) has the molecular formula C21H25N5O3S2 and a molecular weight of 459.60 g/mol. Its IUPAC name is 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea.

Molecular Properties

Compound Name1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea
PubChem CID21011549
Molecular FormulaC21H25N5O3S2
Molecular Weight459.60 g/mol
Exact Mass459.14
IUPAC Name1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea
SMILESCCCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C21H25N5O3S2/c1-2-3-12-22-21(27)26-31(28,29)15-10-8-14(9-11-15)25-19-18-16-6-4-5-7-17(16)30-20(18)24-13-23-19/h8-11,13H,2-7,12H2,1H3,(H2,22,26,27)(H,23,24,25)
InChIKeyLJNJLFPXNHWJOZ-UHFFFAOYSA-N
XLogP4.10
TPSA113.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.60
LogP ≤ 54.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea with MolForge

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Related Compounds

N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
1-butyl-3-[4-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]phenyl]sulfonylurea
CID 21011566
N-[4-(2-methylsulfonylethyl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 133398081
methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
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
4-methoxy-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzenesulfonohydrazide
CID 1157296
N-[4-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)amino]phenyl]sulfonylacetamide
CID 21010459
zinc 1-butyl-3-(4-methylphenyl)sulfonylurea
CID 54606239
N-[4-(tetrazol-1-yl)phenyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 2566261
N,N-dimethyl-2-[4-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)pyrazol-1-yl]acetamide
CID 133276060
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea?
The IUPAC name of 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea (CID 21011549) is 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea.
What is the SMILES notation for 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea?
The canonical SMILES for 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea is CCCCNC(=O)NS(=O)(=O)c1ccc(Nc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea?
The InChIKey is LJNJLFPXNHWJOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3S2/c1-2-3-12-22-21(27)26-31(28,29)15-10-8-14(9-11-15)25-19-18-16-6-4-5-7-17(16)30-20(18)24-13-23-19/h8-11,13H,2-7,12H2,1H3,(H2,22,26,27)(H,23,24,25).
What are the key properties of 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea?
1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea has a molecular weight of 459.60 g/mol, XLogP of 4.10, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)phenyl]sulfonylurea is sourced from PubChem (CID 21011549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).