N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide

C17H17F3N4S3 — CID 118029831

IUPACN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide
SMILESC#CCN(C(=S)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C17H17F3N4S3/c1-3-6-24(14(25)4-7-26-8-5-17(18,19)20)16-12(2)23-15(27-16)13-9-21-11-22-10-13/h1,9-11H,4-8H2,2H3
InChIKeyIHWCBOVHKLDHRH-UHFFFAOYSA-N
MW430.55 g/mol
LogP4.75
Rot. Bonds8

About N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide

N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide (PubChem CID 118029831) has the molecular formula C17H17F3N4S3 and a molecular weight of 430.55 g/mol. Its IUPAC name is N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide.

Molecular Properties

Compound NameN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide
PubChem CID118029831
Molecular FormulaC17H17F3N4S3
Molecular Weight430.55 g/mol
Exact Mass430.06
IUPAC NameN-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide
SMILESC#CCN(C(=S)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C
InChIInChI=1S/C17H17F3N4S3/c1-3-6-24(14(25)4-7-26-8-5-17(18,19)20)16-12(2)23-15(27-16)13-9-21-11-22-10-13/h1,9-11H,4-8H2,2H3
InChIKeyIHWCBOVHKLDHRH-UHFFFAOYSA-N
XLogP4.75
TPSA41.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[(2-Methyl-4-thiazolyl)ethynyl]pyrimidine
CID 11600877
N,N-diethyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
CID 16662331
2-Methyl-4-[2-(2-piperidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
CID 16662938
4-[2-(2-Tert-butylsulfanylpyrimidin-5-yl)ethynyl]-2-methyl-1,3-thiazole
CID 16663134
2-Methyl-2-[4-methyl-5-[[4-(methylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,3-thiazol-2-yl]propanenitrile
CID 130409012
5-[[4-(Ethylamino)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-2-carbonitrile
CID 130419719
5-Fluoro-N,N-dimethyl-2-{4-[(2-methyl-1,3-thiazol-4-YL)methyl]piperazin-1-YL}pyrimidin-4-amine
CID 72900718
4-[2-[2-(Azepan-1-yl)pyrimidin-5-yl]ethynyl]-2-methyl-1,3-thiazole
CID 16662410
2-Methyl-4-[2-[2-(2-methylpiperidin-1-yl)pyrimidin-5-yl]ethynyl]-1,3-thiazole
CID 16662412
2-Methyl-4-[2-(2-pyrrolidin-1-ylpyrimidin-5-yl)ethynyl]-1,3-thiazole
CID 16662414
N-tert-butyl-5-[2-(2-methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-amine
CID 16663006
4-[5-[2-(2-Methyl-1,3-thiazol-4-yl)ethynyl]pyrimidin-2-yl]thiomorpholine
CID 16663067

Frequently Asked Questions

What is the IUPAC name of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide?
The IUPAC name of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide (CID 118029831) is N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide.
What is the SMILES notation for N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide?
The canonical SMILES for N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide is C#CCN(C(=S)CCSCCC(F)(F)F)c1sc(-c2cncnc2)nc1C.
What is the InChIKey of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide?
The InChIKey is IHWCBOVHKLDHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F3N4S3/c1-3-6-24(14(25)4-7-26-8-5-17(18,19)20)16-12(2)23-15(27-16)13-9-21-11-22-10-13/h1,9-11H,4-8H2,2H3.
What are the key properties of N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide?
N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide has a molecular weight of 430.55 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methyl-2-pyrimidin-5-yl-1,3-thiazol-5-yl)-N-prop-2-ynyl-3-(3,3,3-trifluoropropylsulfanyl)propanethioamide is sourced from PubChem (CID 118029831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).