1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea

C12H18F3N7S2 — CID 21298784

IUPAC1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea
SMILESCNC(=S)NCCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N7S2/c1-17-11(23)19-3-2-4-24-9-6-18-5-8(21-9)22-10(16)20-7-12(13,14)15/h5-6H,2-4,7H2,1H3,(H2,17,19,23)(H3,16,20,21,22)
InChIKeyMFOSBILLXHQDRN-UHFFFAOYSA-N
MW381.45 g/mol
LogP1.34
Rot. Bonds7

About 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea

1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea (PubChem CID 21298784) has the molecular formula C12H18F3N7S2 and a molecular weight of 381.45 g/mol. Its IUPAC name is 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea.

Molecular Properties

Compound Name1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea
PubChem CID21298784
Molecular FormulaC12H18F3N7S2
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Name1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea
SMILESCNC(=S)NCCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1
InChIInChI=1S/C12H18F3N7S2/c1-17-11(23)19-3-2-4-24-9-6-18-5-8(21-9)22-10(16)20-7-12(13,14)15/h5-6H,2-4,7H2,1H3,(H2,17,19,23)(H3,16,20,21,22)
InChIKeyMFOSBILLXHQDRN-UHFFFAOYSA-N
XLogP1.34
TPSA100.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.45
LogP ≤ 51.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-[2-(dimethylamino)ethylsulfanyl]-N-propan-2-ylpyrazin-2-amine
CID 172433262
3-[2-(dimethylamino)ethylsulfanyl]-N-propan-2-ylpyrazin-2-amine
CID 172435333
2-[2-(2,2,2-Trifluoroethyl)guanidino]-6-[(2-aminoethyl)-thio]pyrazine
CID 21298751
1-methyl-3-[2-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylethyl]thiourea
CID 21298812
2-[2-(2,2,2-Trifluoroethyl)guanidino]-6-(3-aminopropylthio)pyrazine
CID 21298819
6-ethylsulfanyl-N-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 71971642
6-ethylsulfanyl-N-[[(3S)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 97597944
6-ethylsulfanyl-N-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]methyl]pyrazin-2-amine
CID 97597946
6-N-propyl-2-N-[2-(trifluoromethylsulfanyl)ethyl]pyrazine-2,6-diamine
CID 114188409
1-Methyl-3-(3-pyrazin-2-ylsulfanylpropyl)thiourea
CID 20557965
N-(5-methylsulfanylpyrazin-2-yl)methanethioamide
CID 143883371
ethane;N-(5-methylsulfanylpyrazin-2-yl)methanethioamide
CID 144179372

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea?
The IUPAC name of 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea (CID 21298784) is 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea.
What is the SMILES notation for 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea?
The canonical SMILES for 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea is CNC(=S)NCCCSc1cncc(N/C(N)=N/CC(F)(F)F)n1.
What is the InChIKey of 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea?
The InChIKey is MFOSBILLXHQDRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F3N7S2/c1-17-11(23)19-3-2-4-24-9-6-18-5-8(21-9)22-10(16)20-7-12(13,14)15/h5-6H,2-4,7H2,1H3,(H2,17,19,23)(H3,16,20,21,22).
What are the key properties of 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea?
1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea has a molecular weight of 381.45 g/mol, XLogP of 1.34, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[3-[6-[[N'-(2,2,2-trifluoroethyl)carbamimidoyl]amino]pyrazin-2-yl]sulfanylpropyl]thiourea is sourced from PubChem (CID 21298784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).