1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea

C9H10F3N5S — CID 45033850

IUPAC1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESNC(N)=NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)5-3-1-2-4-6(5)15-8(18)17-16-7(13)14/h1-4H,(H4,13,14,16)(H2,15,17,18)
InChIKeyGIKWLGOXFBGIIG-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.18
Rot. Bonds2

About 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea

1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea (PubChem CID 45033850) has the molecular formula C9H10F3N5S and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
PubChem CID45033850
Molecular FormulaC9H10F3N5S
Molecular Weight277.28 g/mol
Exact Mass277.06
IUPAC Name1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea
SMILESNC(N)=NNC(=S)Nc1ccccc1C(F)(F)F
InChIInChI=1S/C9H10F3N5S/c10-9(11,12)5-3-1-2-4-6(5)15-8(18)17-16-7(13)14/h1-4H,(H4,13,14,16)(H2,15,17,18)
InChIKeyGIKWLGOXFBGIIG-UHFFFAOYSA-N
XLogP1.18
TPSA88.46 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-[(Z)-benzylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934396
1-[(Z)-1-(4-fluorophenyl)propylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7612887
1-[(Z)-(2,6-difluorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934459
1-[(Z)-(2-chlorophenyl)methylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7934399
1-carbamothioyl-3-[2-(trifluoromethyl)phenyl]urea
CID 134125791
1-[(Z)-pyridin-4-ylmethylideneamino]-3-[2-(trifluoromethyl)phenyl]thiourea
CID 7949163
4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]benzoic acid
CID 6016961
1-benzhydryl-3-[2-(trifluoromethyl)phenyl]thiourea
CID 19651956
[2-(trifluoromethyl)anilino]thiourea
CID 54297907
N-[4-[(Z)-[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 7937343
3-[[2-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 174707258
1-(3-chloro-2-hydroxyphenyl)-3-[2-(trifluoromethyl)phenyl]thiourea
CID 87654898

Frequently Asked Questions

What is the IUPAC name of 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea (CID 45033850) is 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea is NC(N)=NNC(=S)Nc1ccccc1C(F)(F)F.
What is the InChIKey of 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
The InChIKey is GIKWLGOXFBGIIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3N5S/c10-9(11,12)5-3-1-2-4-6(5)15-8(18)17-16-7(13)14/h1-4H,(H4,13,14,16)(H2,15,17,18).
What are the key properties of 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea?
1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea has a molecular weight of 277.28 g/mol, XLogP of 1.18, 2 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(diaminomethylideneamino)-3-[2-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 45033850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).