1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine

C16H21F3N4S — CID 146669941

IUPAC1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine
SMILESC=c1ncnc(NC2CCCC(N)C2)c(=C)cc(CC(F)(F)F)s1
InChIInChI=1S/C16H21F3N4S/c1-10-6-14(8-16(17,18)19)24-11(2)21-9-22-15(10)23-13-5-3-4-12(20)7-13/h6,9,12-13H,1-5,7-8,20H2,(H,21,22,23)/b14-6-
InChIKeyWJAYMBHZHXTLFF-NSIKDUERSA-N
MW358.43 g/mol
LogP2.27
Rot. Bonds3

About 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine

1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine (PubChem CID 146669941) has the molecular formula C16H21F3N4S and a molecular weight of 358.43 g/mol. Its IUPAC name is 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine.

Molecular Properties

Compound Name1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine
PubChem CID146669941
Molecular FormulaC16H21F3N4S
Molecular Weight358.43 g/mol
Exact Mass358.14
IUPAC Name1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine
SMILESC=c1ncnc(NC2CCCC(N)C2)c(=C)cc(CC(F)(F)F)s1
InChIInChI=1S/C16H21F3N4S/c1-10-6-14(8-16(17,18)19)24-11(2)21-9-22-15(10)23-13-5-3-4-12(20)7-13/h6,9,12-13H,1-5,7-8,20H2,(H,21,22,23)/b14-6-
InChIKeyWJAYMBHZHXTLFF-NSIKDUERSA-N
XLogP2.27
TPSA63.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

cis-(1R,3S)-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine
CID 151424092
cis-(1R,3S)-3-N-[[4-(1,3-oxazol-2-yl)phenyl]methyl]-1-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclohexane-1,3-diamine;hydrochloride
CID 157022358
N-[4-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]cyclohexyl]-6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-amine
CID 155555069
3-N-methyl-3-N-[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]cyclopentane-1,3-diamine
CID 146669583
1-N-(2,6-difluorophenyl)cyclohexane-1,3-diamine
CID 79458634
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine
CID 88544926
1-N-[(2-methyl-1,3-thiazol-5-yl)methyl]cyclohexane-1,3-diamine
CID 79459261
1-N-[4-fluoro-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
CID 79458677
4-N-(3-aminocyclohexyl)-2-N-(3,4-dichlorophenyl)-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 21080503
1-N-[2-(2,2,2-trifluoroethylsulfanyl)phenyl]cyclohexane-1,3-diamine
CID 79458373
1-N-[4-bromo-3-(trifluoromethyl)phenyl]cyclohexane-1,3-diamine
CID 79458840
1-N-(2-chloro-5-fluoropyrimidin-4-yl)cyclohexane-1,3-diamine;hydrochloride
CID 175069422

Frequently Asked Questions

What is the IUPAC name of 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine?
The IUPAC name of 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine (CID 146669941) is 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine.
What is the SMILES notation for 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine?
The canonical SMILES for 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine is C=c1ncnc(NC2CCCC(N)C2)c(=C)cc(CC(F)(F)F)s1.
What is the InChIKey of 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine?
The InChIKey is WJAYMBHZHXTLFF-NSIKDUERSA-N. The full InChI is InChI=1S/C16H21F3N4S/c1-10-6-14(8-16(17,18)19)24-11(2)21-9-22-15(10)23-13-5-3-4-12(20)7-13/h6,9,12-13H,1-5,7-8,20H2,(H,21,22,23)/b14-6-.
What are the key properties of 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine?
1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine has a molecular weight of 358.43 g/mol, XLogP of 2.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[2,7-dimethylidene-9-(2,2,2-trifluoroethyl)-1,3,5-thiadiazonin-6-yl]cyclohexane-1,3-diamine is sourced from PubChem (CID 146669941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).