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

C17H18N4S2 — CID 3750738

IUPAC(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
SMILESNNc1nc(SCc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H18N4S2/c18-21-15-14-12-8-4-5-9-13(12)23-16(14)20-17(19-15)22-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,18H2,(H,19,20,21)
InChIKeyYTAFMEYPKYMFJJ-UHFFFAOYSA-N
MW342.49 g/mol
LogP4.15
Rot. Bonds4

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

(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine (PubChem CID 3750738) has the molecular formula C17H18N4S2 and a molecular weight of 342.49 g/mol. Its IUPAC name is (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine.

Molecular Properties

Compound Name(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
PubChem CID3750738
Molecular FormulaC17H18N4S2
Molecular Weight342.49 g/mol
Exact Mass342.10
IUPAC Name(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
SMILESNNc1nc(SCc2ccccc2)nc2sc3c(c12)CCCC3
InChIInChI=1S/C17H18N4S2/c18-21-15-14-12-8-4-5-9-13(12)23-16(14)20-17(19-15)22-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,18H2,(H,19,20,21)
InChIKeyYTAFMEYPKYMFJJ-UHFFFAOYSA-N
XLogP4.15
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2,2-diphenylethyl)-2-methylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 16639594
(10-thiophen-2-yl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 62250836
2-benzylsulfanyl-3-ethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 3129010
(5-methyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-yl)hydrazine
CID 16656117
[2-(furan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 62699662
(10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-yl)hydrazine
CID 789820
(6S)-2-benzylsulfanyl-6-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 911977
(2-cyclopentyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine
CID 62251771
3-methyl-2-[(4-phenylphenyl)methylsulfanyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7169141
2-[[4-(benzylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]methylsulfanyl]acetic acid
CID 23497404
N-benzyl-10-methyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-12-amine
CID 9211564
[2-(2-ethoxypropan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]hydrazine
CID 116730217

Frequently Asked Questions

What is the IUPAC name of (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
The IUPAC name of (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine (CID 3750738) is (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine.
What is the SMILES notation for (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
The canonical SMILES for (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine is NNc1nc(SCc2ccccc2)nc2sc3c(c12)CCCC3.
What is the InChIKey of (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
The InChIKey is YTAFMEYPKYMFJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4S2/c18-21-15-14-12-8-4-5-9-13(12)23-16(14)20-17(19-15)22-10-11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-10,18H2,(H,19,20,21).
What are the key properties of (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine?
(2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine has a molecular weight of 342.49 g/mol, XLogP of 4.15, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzylsulfanyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)hydrazine is sourced from PubChem (CID 3750738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).