4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine

C12H19N3S — CID 90395370

IUPAC4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@H]2C[C@@H]2c2cncs2)CC1
InChIInChI=1S/C12H19N3S/c13-8-1-3-9(4-2-8)15-11-5-10(11)12-6-14-7-16-12/h6-11,15H,1-5,13H2/t8?,9?,10-,11-/m0/s1
InChIKeyLMSFGWYBIGVSHX-TVUZUIDESA-N
MW237.37 g/mol
LogP1.86
Rot. Bonds3

About 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine

4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine (PubChem CID 90395370) has the molecular formula C12H19N3S and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine.

Molecular Properties

Compound Name4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine
PubChem CID90395370
Molecular FormulaC12H19N3S
Molecular Weight237.37 g/mol
Exact Mass237.13
IUPAC Name4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine
SMILESNC1CCC(N[C@H]2C[C@@H]2c2cncs2)CC1
InChIInChI=1S/C12H19N3S/c13-8-1-3-9(4-2-8)15-11-5-10(11)12-6-14-7-16-12/h6-11,15H,1-5,13H2/t8?,9?,10-,11-/m0/s1
InChIKeyLMSFGWYBIGVSHX-TVUZUIDESA-N
XLogP1.86
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine?
The IUPAC name of 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine (CID 90395370) is 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine.
What is the SMILES notation for 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine?
The canonical SMILES for 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine is NC1CCC(N[C@H]2C[C@@H]2c2cncs2)CC1.
What is the InChIKey of 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine?
The InChIKey is LMSFGWYBIGVSHX-TVUZUIDESA-N. The full InChI is InChI=1S/C12H19N3S/c13-8-1-3-9(4-2-8)15-11-5-10(11)12-6-14-7-16-12/h6-11,15H,1-5,13H2/t8?,9?,10-,11-/m0/s1.
What are the key properties of 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine?
4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine has a molecular weight of 237.37 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(1S,2S)-2-(1,3-thiazol-5-yl)cyclopropyl]cyclohexane-1,4-diamine is sourced from PubChem (CID 90395370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).