4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide

C17H17N5OS — CID 10569093

IUPAC4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
SMILESNc1ccc(C(=O)NNc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H17N5OS/c18-11-7-5-10(6-8-11)16(23)22-21-15-14-12-3-1-2-4-13(12)24-17(14)20-9-19-15/h5-9H,1-4,18H2,(H,22,23)(H,19,20,21)
InChIKeyATQCKLDAPAUOMD-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.91
Rot. Bonds3

About 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide

4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide (PubChem CID 10569093) has the molecular formula C17H17N5OS and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide.

Molecular Properties

Compound Name4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
PubChem CID10569093
Molecular FormulaC17H17N5OS
Molecular Weight339.42 g/mol
Exact Mass339.12
IUPAC Name4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide
SMILESNc1ccc(C(=O)NNc2ncnc3sc4c(c23)CCCC4)cc1
InChIInChI=1S/C17H17N5OS/c18-11-7-5-10(6-8-11)16(23)22-21-15-14-12-3-1-2-4-13(12)24-17(14)20-9-19-15/h5-9H,1-4,18H2,(H,22,23)(H,19,20,21)
InChIKeyATQCKLDAPAUOMD-UHFFFAOYSA-N
XLogP2.91
TPSA92.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide with MolForge

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Related Compounds

methyl 4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzoate;hydrochloride
CID 2791287
1-ethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)thiourea
CID 863539
2,2-dimethyl-3-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)propanamide
CID 60507853
N,N-diethyl-4-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)benzamide
CID 2456543
1-pyridin-2-yl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 46861687
(2S,3S)-3-hydroxy-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)butanoic acid
CID 930203
2-phenyl-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 17425511
N-(4-chlorophenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 713708
methyl 2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetate
CID 23824989
3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 3757637
(2S)-3-methyl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-ylamino)butanoic acid
CID 705338
N-(2-aminoethyl)-2-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylamino)acetamide
CID 39162298

Frequently Asked Questions

What is the IUPAC name of 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The IUPAC name of 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide (CID 10569093) is 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide.
What is the SMILES notation for 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The canonical SMILES for 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide is Nc1ccc(C(=O)NNc2ncnc3sc4c(c23)CCCC4)cc1.
What is the InChIKey of 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
The InChIKey is ATQCKLDAPAUOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N5OS/c18-11-7-5-10(6-8-11)16(23)22-21-15-14-12-3-1-2-4-13(12)24-17(14)20-9-19-15/h5-9H,1-4,18H2,(H,22,23)(H,19,20,21).
What are the key properties of 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide?
4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide has a molecular weight of 339.42 g/mol, XLogP of 2.91, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N'-(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)benzohydrazide is sourced from PubChem (CID 10569093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).