1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea

C12H16F3N7S3 — CID 21298764

IUPAC1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESC/N=C(\NC#N)NCCSCc1csc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C12H16F3N7S3/c1-17-9(20-7-16)18-2-3-24-4-8-5-25-11(21-8)22-10(23)19-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,17,18,20)(H2,19,21,22,23)
InChIKeyCLWTYCRUCHNGRG-UHFFFAOYSA-N
MW411.50 g/mol
LogP1.87
Rot. Bonds7

About 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea

1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea (PubChem CID 21298764) has the molecular formula C12H16F3N7S3 and a molecular weight of 411.50 g/mol. Its IUPAC name is 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea.

Molecular Properties

Compound Name1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
PubChem CID21298764
Molecular FormulaC12H16F3N7S3
Molecular Weight411.50 g/mol
Exact Mass411.06
IUPAC Name1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea
SMILESC/N=C(\NC#N)NCCSCc1csc(NC(=S)NCC(F)(F)F)n1
InChIInChI=1S/C12H16F3N7S3/c1-17-9(20-7-16)18-2-3-24-4-8-5-25-11(21-8)22-10(23)19-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,17,18,20)(H2,19,21,22,23)
InChIKeyCLWTYCRUCHNGRG-UHFFFAOYSA-N
XLogP1.87
TPSA97.16 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 51.87
H-Bond Donors ≤ 54
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': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

Tiotidine
CID 50287
N-cyano-3-[[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]methylsulfanyl]-N'-methylpropanimidamide
CID 12961491
N,4-dimethyl-1,3-thiazol-2-amine
CID 817030
N-(4,5-dihydro-1H-imidazol-2-yl)-4-methyl-1,3-thiazol-2-amine;hydrochloride
CID 44523097
N'-cyano-3-[[2-[(N'-methylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 15572368
1-[4-(Trifluoromethyl)-1,3-thiazol-2-yl]piperazine
CID 13747810
N-cyclopropyl-4-methyl-1,3-thiazol-2-amine
CID 21803358
4-methyl-N-(2,2,2-trifluoroethyl)-1,3-thiazol-2-amine
CID 29268625
N'-cyano-3-[[2-[(N,N'-dimethylcarbamimidoyl)amino]-1,3-thiazol-4-yl]methylsulfanyl]propanimidamide
CID 44381643
N,N-Dimethyl-N'-(4-methyl-1,3-thiazol-2-yl)thiourea
CID 3613328
4-methyl-N-(propan-2-yl)-1,3-thiazol-2-amine
CID 841733
N-Prop-2-enyl-4-(trifluoromethyl)-1,3-thiazol-2-amine
CID 178204

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The IUPAC name of 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea (CID 21298764) is 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea.
What is the SMILES notation for 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The canonical SMILES for 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea is C/N=C(\NC#N)NCCSCc1csc(NC(=S)NCC(F)(F)F)n1.
What is the InChIKey of 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
The InChIKey is CLWTYCRUCHNGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16F3N7S3/c1-17-9(20-7-16)18-2-3-24-4-8-5-25-11(21-8)22-10(23)19-6-12(13,14)15/h5H,2-4,6H2,1H3,(H2,17,18,20)(H2,19,21,22,23).
What are the key properties of 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea?
1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea has a molecular weight of 411.50 g/mol, XLogP of 1.87, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(N-cyano-N'-methylcarbamimidoyl)amino]ethylsulfanylmethyl]-1,3-thiazol-2-yl]-3-(2,2,2-trifluoroethyl)thiourea is sourced from PubChem (CID 21298764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).