N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

C18H11Br2ClF3N5S — CID 86625568

IUPACN-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2c(Br)cc(Cl)c(Br)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11Br2ClF3N5S/c1-17(7-25,26-16(30)9-2-4-10(5-3-9)18(22,23)24)8-29-27-14-11(19)6-12(21)13(20)15(14)28-29/h2-6H,8H2,1H3,(H,26,30)
InChIKeyBFHPWZHTYRPEEN-UHFFFAOYSA-N
MW581.64 g/mol
LogP5.88
Rot. Bonds4

About N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide

N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (PubChem CID 86625568) has the molecular formula C18H11Br2ClF3N5S and a molecular weight of 581.64 g/mol. Its IUPAC name is N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
PubChem CID86625568
Molecular FormulaC18H11Br2ClF3N5S
Molecular Weight581.64 g/mol
Exact Mass578.87
IUPAC NameN-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide
SMILESCC(C#N)(Cn1nc2c(Br)cc(Cl)c(Br)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C18H11Br2ClF3N5S/c1-17(7-25,26-16(30)9-2-4-10(5-3-9)18(22,23)24)8-29-27-14-11(19)6-12(21)13(20)15(14)28-29/h2-6H,8H2,1H3,(H,26,30)
InChIKeyBFHPWZHTYRPEEN-UHFFFAOYSA-N
XLogP5.88
TPSA66.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.64
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The IUPAC name of N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide (CID 86625568) is N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide.
What is the SMILES notation for N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The canonical SMILES for N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is CC(C#N)(Cn1nc2c(Br)cc(Cl)c(Br)c2n1)NC(=S)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
The InChIKey is BFHPWZHTYRPEEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11Br2ClF3N5S/c1-17(7-25,26-16(30)9-2-4-10(5-3-9)18(22,23)24)8-29-27-14-11(19)6-12(21)13(20)15(14)28-29/h2-6H,8H2,1H3,(H,26,30).
What are the key properties of N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide?
N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide has a molecular weight of 581.64 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-cyano-1-(4,7-dibromo-5-chlorobenzotriazol-2-yl)propan-2-yl]-4-(trifluoromethyl)benzenecarbothioamide is sourced from PubChem (CID 86625568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).