1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea

C12H16F3N7S3 — CID 57274234

IUPAC1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCN(CCSCc1csc(NC(=S)NCC(F)(F)F)n1)/C(N)=N/C#N
InChIInChI=1S/C12H16F3N7S3/c1-22(9(17)19-7-16)2-3-24-4-8-5-25-11(20-8)21-10(23)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,17,19)(H2,18,20,21,23)
InChIKeyZDMFIPBYVNKMPW-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.95
Rot. Bonds7

About 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea

1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 57274234) has the molecular formula C12H16F3N7S3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID57274234
Molecular FormulaC12H16F3N7S3
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESCN(CCSCc1csc(NC(=S)NCC(F)(F)F)n1)/C(N)=N/C#N
InChIInChI=1S/C12H16F3N7S3/c1-22(9(17)19-7-16)2-3-24-4-8-5-25-11(20-8)21-10(23)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,17,19)(H2,18,20,21,23)
InChIKeyZDMFIPBYVNKMPW-UHFFFAOYSA-N
XLogP1.95
TPSA102.36 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', '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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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea (CID 57274234) is 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea is CN(CCSCc1csc(NC(=S)NCC(F)(F)F)n1)/C(N)=N/C#N.
What is the InChIKey of 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is ZDMFIPBYVNKMPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7S3/c1-22(9(17)19-7-16)2-3-24-4-8-5-25-11(20-8)21-10(23)18-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,17,19)(H2,18,20,21,23).
What are the key properties of 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 411.50 g/mol, XLogP of 1.95, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(N'-cyanocarbamimidoyl)-methylamino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 57274234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).