2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide

C13H16N4OS3 — CID 91773816

IUPAC2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide
SMILESCSCc1nc(CCNC(=O)c2cnc(SC)nc2)cs1
InChIInChI=1S/C13H16N4OS3/c1-19-8-11-17-10(7-21-11)3-4-14-12(18)9-5-15-13(20-2)16-6-9/h5-7H,3-4,8H2,1-2H3,(H,14,18)
InChIKeyAQCQXOKDFOEJSR-UHFFFAOYSA-N
MW340.50 g/mol
LogP2.49
Rot. Bonds7

About 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide

2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide (PubChem CID 91773816) has the molecular formula C13H16N4OS3 and a molecular weight of 340.50 g/mol. Its IUPAC name is 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide
PubChem CID91773816
Molecular FormulaC13H16N4OS3
Molecular Weight340.50 g/mol
Exact Mass340.05
IUPAC Name2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide
SMILESCSCc1nc(CCNC(=O)c2cnc(SC)nc2)cs1
InChIInChI=1S/C13H16N4OS3/c1-19-8-11-17-10(7-21-11)3-4-14-12(18)9-5-15-13(20-2)16-6-9/h5-7H,3-4,8H2,1-2H3,(H,14,18)
InChIKeyAQCQXOKDFOEJSR-UHFFFAOYSA-N
XLogP2.49
TPSA67.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.50
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-thiazol-4-yl)pyrimidine-5-carboxamide
CID 137644853
2,4-dimethyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47211459
4-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 47284373
2-tert-butyl-4-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 49028095
2-ethyl-4-methyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 49385475
2-(2-(pyrimidin-2-ylamino)thiazol-4-yl)-N-(2,2,2-trifluoroethyl)acetamide
CID 49677921
4-methyl-2-propan-2-yl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 51081167
4-methyl-2-propyl-N-[2-(pyrimidin-2-ylamino)ethyl]-1,3-thiazole-5-carboxamide
CID 53501016
2-(ethylamino)-N-[(2-methyl-1,3-thiazol-4-yl)methyl]pyrimidine-5-carboxamide
CID 56744913
[4-[(2-Ethyl-1,3-thiazol-4-yl)methyl]-1,4-diazepan-1-yl]-(4-methylpyrimidin-5-yl)methanone
CID 56802180
2-(dimethylamino)-4-methyl-N-{2-[2-(2-pyrazinyl)-1,3-thiazol-4-yl]ethyl}-5-pyrimidinecarboxamide
CID 72840148
2-(ethylamino)-N-{[2-(2-pyrimidinyl)-1,3-thiazol-4-yl]methyl}-5-pyrimidinecarboxamide
CID 72892964

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide?
The IUPAC name of 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide (CID 91773816) is 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide.
What is the SMILES notation for 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide?
The canonical SMILES for 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide is CSCc1nc(CCNC(=O)c2cnc(SC)nc2)cs1.
What is the InChIKey of 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide?
The InChIKey is AQCQXOKDFOEJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4OS3/c1-19-8-11-17-10(7-21-11)3-4-14-12(18)9-5-15-13(20-2)16-6-9/h5-7H,3-4,8H2,1-2H3,(H,14,18).
What are the key properties of 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide?
2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide has a molecular weight of 340.50 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-N-[2-[2-(methylsulfanylmethyl)-1,3-thiazol-4-yl]ethyl]pyrimidine-5-carboxamide is sourced from PubChem (CID 91773816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).