3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine

C17H23N3S — CID 23742807

IUPAC3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1\c2c3c(sc2ncn1C1CCCCCC1)CCCC3
InChIInChI=1S/C17H23N3S/c18-16-15-13-9-5-6-10-14(13)21-17(15)19-11-20(16)12-7-3-1-2-4-8-12/h11-12,18H,1-10H2/b18-16+
InChIKeyRIHDFJHUFSPBNK-FBMGVBCBSA-N
MW301.46 g/mol
LogP4.35
Rot. Bonds1

About 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine

3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine (PubChem CID 23742807) has the molecular formula C17H23N3S and a molecular weight of 301.46 g/mol. Its IUPAC name is 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine.

Molecular Properties

Compound Name3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine
PubChem CID23742807
Molecular FormulaC17H23N3S
Molecular Weight301.46 g/mol
Exact Mass301.16
IUPAC Name3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine
SMILES[H]/N=c1\c2c3c(sc2ncn1C1CCCCCC1)CCCC3
InChIInChI=1S/C17H23N3S/c18-16-15-13-9-5-6-10-14(13)21-17(15)19-11-20(16)12-7-3-1-2-4-8-12/h11-12,18H,1-10H2/b18-16+
InChIKeyRIHDFJHUFSPBNK-FBMGVBCBSA-N
XLogP4.35
TPSA41.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.46
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2-morpholin-4-ylethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-imine
CID 666405
3-(4-chlorophenyl)-4-imino-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-amine
CID 177437201
3-[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)ethyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 1075277
4-phenyl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 3153385
9-thia-11,13,14,15,16-pentazatetracyclo[8.7.0.02,8.013,17]heptadeca-1(10),2(8),11,14,16-pentaene
CID 915957
N-cyclooctyl-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 18195211
N-cycloheptyl-2-[[2-(4-oxo-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-3-yl)acetyl]amino]acetamide
CID 126476873
4-pyrrol-1-yl-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one
CID 829610
2-chloro-N-cyclohexyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 90287286
5-methyl-10-thia-3,4,6,8-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2,4,7,11(16)-pentaene
CID 736290
N-(cyclohexylmethyl)-2-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-11-yl)acetamide
CID 7629983
4-[4-imino-9-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-b]indol-3-yl]cyclohexan-1-ol
CID 56928018

Frequently Asked Questions

What is the IUPAC name of 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine?
The IUPAC name of 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine (CID 23742807) is 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine.
What is the SMILES notation for 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine?
The canonical SMILES for 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine is [H]/N=c1\c2c3c(sc2ncn1C1CCCCCC1)CCCC3.
What is the InChIKey of 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine?
The InChIKey is RIHDFJHUFSPBNK-FBMGVBCBSA-N. The full InChI is InChI=1S/C17H23N3S/c18-16-15-13-9-5-6-10-14(13)21-17(15)19-11-20(16)12-7-3-1-2-4-8-12/h11-12,18H,1-10H2/b18-16+.
What are the key properties of 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine?
3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine has a molecular weight of 301.46 g/mol, XLogP of 4.35, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cycloheptyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-imine is sourced from PubChem (CID 23742807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).