1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

C12H17F3N4OS — CID 75532822

IUPAC1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESCc1csc(C/N=C(\NCC(O)C(F)(F)F)NC2CC2)n1
InChIInChI=1S/C12H17F3N4OS/c1-7-6-21-10(18-7)5-17-11(19-8-2-3-8)16-4-9(20)12(13,14)15/h6,8-9,20H,2-5H2,1H3,(H2,16,17,19)
InChIKeyNNKFVMLUXCGTIV-UHFFFAOYSA-N
MW322.36 g/mol
LogP1.57
Rot. Bonds5

About 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine

1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (PubChem CID 75532822) has the molecular formula C12H17F3N4OS and a molecular weight of 322.36 g/mol. Its IUPAC name is 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.

Molecular Properties

Compound Name1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
PubChem CID75532822
Molecular FormulaC12H17F3N4OS
Molecular Weight322.36 g/mol
Exact Mass322.11
IUPAC Name1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine
SMILESCc1csc(C/N=C(\NCC(O)C(F)(F)F)NC2CC2)n1
InChIInChI=1S/C12H17F3N4OS/c1-7-6-21-10(18-7)5-17-11(19-8-2-3-8)16-4-9(20)12(13,14)15/h6,8-9,20H,2-5H2,1H3,(H2,16,17,19)
InChIKeyNNKFVMLUXCGTIV-UHFFFAOYSA-N
XLogP1.57
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1,1,1-Trifluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 61529784
1,1,1-Trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 63902096
N-cyclopropyl-4-[(2-methoxyethylamino)methyl]-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 64440192
1,1,1-Trifluoro-3-[1-(4-methyl-1,3-thiazol-2-yl)ethylamino]propan-2-ol
CID 64481063
1-Cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine;hydroiodide
CID 75532821
1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(2S)-3,3,3-trifluoro-2-hydroxypropyl]guanidine
CID 96014373
1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-[(2R)-3,3,3-trifluoro-2-hydroxypropyl]guanidine
CID 96014374
1,1-Difluoro-3-[(4-methyl-1,3-thiazol-2-yl)methylamino]propan-2-ol
CID 103731574
1,1-Difluoro-3-[(2-methyl-1,3-thiazol-4-yl)methylamino]propan-2-ol
CID 103731597
3-[(4-Ethyl-1,3-thiazol-2-yl)amino]-1,1,1-trifluoropropan-2-ol
CID 103749833
1,1,1-Trifluoro-3-[(4-methyl-1,3-thiazol-2-yl)amino]propan-2-ol
CID 105647123
1,1-Difluoro-3-[(4-methyl-1,3-thiazol-2-yl)amino]propan-2-ol
CID 105647712

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The IUPAC name of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine (CID 75532822) is 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine.
What is the SMILES notation for 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The canonical SMILES for 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is Cc1csc(C/N=C(\NCC(O)C(F)(F)F)NC2CC2)n1.
What is the InChIKey of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
The InChIKey is NNKFVMLUXCGTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17F3N4OS/c1-7-6-21-10(18-7)5-17-11(19-8-2-3-8)16-4-9(20)12(13,14)15/h6,8-9,20H,2-5H2,1H3,(H2,16,17,19).
What are the key properties of 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine?
1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine has a molecular weight of 322.36 g/mol, XLogP of 1.57, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(3,3,3-trifluoro-2-hydroxypropyl)guanidine is sourced from PubChem (CID 75532822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).