1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea

C13H19F3N6OS — CID 20530389

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(N)=Nc1nc(C2CCCC(NC(=O)NCC(F)(F)F)C2)cs1
InChIInChI=1S/C13H19F3N6OS/c14-13(15,16)6-19-11(23)20-8-3-1-2-7(4-8)9-5-24-12(21-9)22-10(17)18/h5,7-8H,1-4,6H2,(H2,19,20,23)(H4,17,18,21,22)
InChIKeyWKQAJTKINPFPMO-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.94
Rot. Bonds4

About 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea (PubChem CID 20530389) has the molecular formula C13H19F3N6OS and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
PubChem CID20530389
Molecular FormulaC13H19F3N6OS
Molecular Weight364.40 g/mol
Exact Mass364.13
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea
SMILESNC(N)=Nc1nc(C2CCCC(NC(=O)NCC(F)(F)F)C2)cs1
InChIInChI=1S/C13H19F3N6OS/c14-13(15,16)6-19-11(23)20-8-3-1-2-7(4-8)9-5-24-12(21-9)22-10(17)18/h5,7-8H,1-4,6H2,(H2,19,20,23)(H4,17,18,21,22)
InChIKeyWKQAJTKINPFPMO-UHFFFAOYSA-N
XLogP1.94
TPSA118.42 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea (CID 20530389) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea is NC(N)=Nc1nc(C2CCCC(NC(=O)NCC(F)(F)F)C2)cs1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
The InChIKey is WKQAJTKINPFPMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F3N6OS/c14-13(15,16)6-19-11(23)20-8-3-1-2-7(4-8)9-5-24-12(21-9)22-10(17)18/h5,7-8H,1-4,6H2,(H2,19,20,23)(H4,17,18,21,22).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea has a molecular weight of 364.40 g/mol, XLogP of 1.94, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]cyclohexyl]-3-(2,2,2-trifluoroethyl)urea is sourced from PubChem (CID 20530389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).