1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea

C16H13F3N6OS — CID 22307824

IUPAC1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)N(NC(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N6OS/c17-16(18,19)10-4-3-5-11(8-10)25(15(20)27)22-14(26)9-24-13-7-2-1-6-12(13)21-23-24/h1-8H,9H2,(H2,20,27)(H,22,26)
InChIKeyKTVVKACOBVOFOS-UHFFFAOYSA-N
MW394.38 g/mol
LogP2.23
Rot. Bonds3

About 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea

1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea (PubChem CID 22307824) has the molecular formula C16H13F3N6OS and a molecular weight of 394.38 g/mol. Its IUPAC name is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea.

Molecular Properties

Compound Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea
PubChem CID22307824
Molecular FormulaC16H13F3N6OS
Molecular Weight394.38 g/mol
Exact Mass394.08
IUPAC Name1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea
SMILESNC(=S)N(NC(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1
InChIInChI=1S/C16H13F3N6OS/c17-16(18,19)10-4-3-5-11(8-10)25(15(20)27)22-14(26)9-24-13-7-2-1-6-12(13)21-23-24/h1-8H,9H2,(H2,20,27)(H,22,26)
InChIKeyKTVVKACOBVOFOS-UHFFFAOYSA-N
XLogP2.23
TPSA89.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
The IUPAC name of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea (CID 22307824) is 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea.
What is the SMILES notation for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
The canonical SMILES for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea is NC(=S)N(NC(=O)Cn1nnc2ccccc21)c1cccc(C(F)(F)F)c1.
What is the InChIKey of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
The InChIKey is KTVVKACOBVOFOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F3N6OS/c17-16(18,19)10-4-3-5-11(8-10)25(15(20)27)22-14(26)9-24-13-7-2-1-6-12(13)21-23-24/h1-8H,9H2,(H2,20,27)(H,22,26).
What are the key properties of 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea?
1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea has a molecular weight of 394.38 g/mol, XLogP of 2.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-(benzotriazol-1-yl)acetyl]amino]-1-[3-(trifluoromethyl)phenyl]thiourea is sourced from PubChem (CID 22307824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).