10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

C14H17ClN2OS — CID 79857556

IUPAC10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCC(Cl)c1nc2sc3c(c2c(=O)[nH]1)C(C)(C)CC3
InChIInChI=1S/C14H17ClN2OS/c1-4-7(15)11-16-12(18)9-10-8(19-13(9)17-11)5-6-14(10,2)3/h7H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyPKIFCKVDJQSIEO-UHFFFAOYSA-N
MW296.82 g/mol
LogP3.90
Rot. Bonds2

About 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one

10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (PubChem CID 79857556) has the molecular formula C14H17ClN2OS and a molecular weight of 296.82 g/mol. Its IUPAC name is 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.

Molecular Properties

Compound Name10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
PubChem CID79857556
Molecular FormulaC14H17ClN2OS
Molecular Weight296.82 g/mol
Exact Mass296.08
IUPAC Name10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
SMILESCCC(Cl)c1nc2sc3c(c2c(=O)[nH]1)C(C)(C)CC3
InChIInChI=1S/C14H17ClN2OS/c1-4-7(15)11-16-12(18)9-10-8(19-13(9)17-11)5-6-14(10,2)3/h7H,4-6H2,1-3H3,(H,16,17,18)
InChIKeyPKIFCKVDJQSIEO-UHFFFAOYSA-N
XLogP3.90
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.82
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1-chloropropyl)-5-(furan-2-yl)-6-methyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 62632524
2-(1-chloropropyl)-5-(5-fluoro-2-pyridinyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 83110502
2-(1-aminoethyl)-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025660
11-benzyl-5-(dichloromethyl)-8-thia-4,6-diaza-11-azoniatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
CID 6958517
(7R)-7-methyl-2-propan-2-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 7391303
3,3-di(propan-2-yl)-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one
CID 170411221
2-(1-aminoethyl)-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 82025659
2-[1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]ethyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one;hydrochloride
CID 120771987
[(1S)-1-[(7S)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] pentanoate
CID 7766123
2-[1-(4-ethylpiperazin-1-yl)ethyl]-5,6-dimethyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 86976470
ethyl 2-[(1S)-1-(cyclopentanecarbonyloxy)ethyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 7932820
cis-[(1R)-1-[(7R)-7-methyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl]ethyl] (1R,2S)-2-methylcyclopropane-1-carboxylate
CID 11919558

Frequently Asked Questions

What is the IUPAC name of 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The IUPAC name of 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one (CID 79857556) is 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one.
What is the SMILES notation for 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The canonical SMILES for 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is CCC(Cl)c1nc2sc3c(c2c(=O)[nH]1)C(C)(C)CC3.
What is the InChIKey of 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
The InChIKey is PKIFCKVDJQSIEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2OS/c1-4-7(15)11-16-12(18)9-10-8(19-13(9)17-11)5-6-14(10,2)3/h7H,4-6H2,1-3H3,(H,16,17,18).
What are the key properties of 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one?
10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one has a molecular weight of 296.82 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(1-chloropropyl)-3,3-dimethyl-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-12-one is sourced from PubChem (CID 79857556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).