1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea

C19H17F3N6O2S — CID 44533695

IUPAC1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)cs1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)30-14-6-4-11(5-7-14)9-25-17(29)26-13-3-1-2-12(8-13)15-10-31-18(27-15)28-16(23)24/h1-8,10H,9H2,(H2,25,26,29)(H4,23,24,27,28)
InChIKeyHBSVZCWMWOMQBH-UHFFFAOYSA-N
MW450.45 g/mol
LogP3.94
Rot. Bonds6

About 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea

1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea (PubChem CID 44533695) has the molecular formula C19H17F3N6O2S and a molecular weight of 450.45 g/mol. Its IUPAC name is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea.

Molecular Properties

Compound Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
PubChem CID44533695
Molecular FormulaC19H17F3N6O2S
Molecular Weight450.45 g/mol
Exact Mass450.11
IUPAC Name1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea
SMILESNC(N)=Nc1nc(-c2cccc(NC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)cs1
InChIInChI=1S/C19H17F3N6O2S/c20-19(21,22)30-14-6-4-11(5-7-14)9-25-17(29)26-13-3-1-2-12(8-13)15-10-31-18(27-15)28-16(23)24/h1-8,10H,9H2,(H2,25,26,29)(H4,23,24,27,28)
InChIKeyHBSVZCWMWOMQBH-UHFFFAOYSA-N
XLogP3.94
TPSA127.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.45
LogP ≤ 53.94
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The IUPAC name of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea (CID 44533695) is 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea.
What is the SMILES notation for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The canonical SMILES for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea is NC(N)=Nc1nc(-c2cccc(NC(=O)NCc3ccc(OC(F)(F)F)cc3)c2)cs1.
What is the InChIKey of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
The InChIKey is HBSVZCWMWOMQBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F3N6O2S/c20-19(21,22)30-14-6-4-11(5-7-14)9-25-17(29)26-13-3-1-2-12(8-13)15-10-31-18(27-15)28-16(23)24/h1-8,10H,9H2,(H2,25,26,29)(H4,23,24,27,28).
What are the key properties of 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea?
1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea has a molecular weight of 450.45 g/mol, XLogP of 3.94, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(diaminomethylideneamino)-1,3-thiazol-4-yl]phenyl]-3-[[4-(trifluoromethoxy)phenyl]methyl]urea is sourced from PubChem (CID 44533695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).