N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

C14H18N4S — CID 46836712

IUPACN-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1n[nH]c2c1-c1nc(NC3CCCC3)sc1CCC2
InChIInChI=1S/C14H18N4S/c1-2-5-9(4-1)16-14-17-13-10-8-15-18-11(10)6-3-7-12(13)19-14/h8-9H,1-7H2,(H,15,18)(H,16,17)
InChIKeyDPGARGGHSQHNQT-UHFFFAOYSA-N
MW274.39 g/mol
LogP3.38
Rot. Bonds2

About N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine

N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (PubChem CID 46836712) has the molecular formula C14H18N4S and a molecular weight of 274.39 g/mol. Its IUPAC name is N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.

Molecular Properties

Compound NameN-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
PubChem CID46836712
Molecular FormulaC14H18N4S
Molecular Weight274.39 g/mol
Exact Mass274.13
IUPAC NameN-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
SMILESc1n[nH]c2c1-c1nc(NC3CCCC3)sc1CCC2
InChIInChI=1S/C14H18N4S/c1-2-5-9(4-1)16-14-17-13-10-8-15-18-11(10)6-3-7-12(13)19-14/h8-9H,1-7H2,(H,15,18)(H,16,17)
InChIKeyDPGARGGHSQHNQT-UHFFFAOYSA-N
XLogP3.38
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.39
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(5-fluoro-2-pyridinyl)-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 46836566
N-cyclopropyl-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3,10,12-pentaen-4-amine
CID 62941997
6-(cyclohexylamino)-1H-pyrazolo[5,4-d][1,3]thiazin-4-one
CID 11448082
N-cyclopropyl-4,5,6,7,8,9,10,11,12,13-decahydrocyclododeca[d][1,3]thiazol-2-amine
CID 63471092
N-piperidin-3-yl-5,6-dihydro-4H-cyclopenta[d][1,3]thiazol-2-amine
CID 83839279
1-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]pyrrolidin-2-one
CID 20651575
N-cyclopentyl-4,5-bis(4-methoxyphenyl)-1,3-thiazol-2-amine
CID 8850714
N-(4-methylpyrimidin-2-yl)-9-oxa-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56646743
2-chloroethyl-[[4-[(13-fluoro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)amino]cyclohexyl]methyl]carbamic acid
CID 87263777
N-(4-methylpyrimidin-2-yl)-9-(oxan-4-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 71666867
4-chloro-2-(cyclohexylamino)-1,3-thiazole-5-carbaldehyde
CID 53273626
9-ethyl-N-(5-fluoropyrimidin-2-yl)-5-thia-3,9,11,12-tetrazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine
CID 56603036

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The IUPAC name of N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine (CID 46836712) is N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine.
What is the SMILES notation for N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The canonical SMILES for N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is c1n[nH]c2c1-c1nc(NC3CCCC3)sc1CCC2.
What is the InChIKey of N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
The InChIKey is DPGARGGHSQHNQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4S/c1-2-5-9(4-1)16-14-17-13-10-8-15-18-11(10)6-3-7-12(13)19-14/h8-9H,1-7H2,(H,15,18)(H,16,17).
What are the key properties of N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine?
N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine has a molecular weight of 274.39 g/mol, XLogP of 3.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-5-thia-3,11,12-triazatricyclo[8.3.0.02,6]trideca-1(10),2(6),3,12-tetraen-4-amine is sourced from PubChem (CID 46836712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).