1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea

C17H17F2N7O2S2 — CID 72713966

IUPAC1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea
SMILESCc1csc(C(C)(O)C(=O)NNC(=S)Nc2ncn(Cc3c(F)cccc3F)n2)n1
InChIInChI=1S/C17H17F2N7O2S2/c1-9-7-30-14(21-9)17(2,28)13(27)23-24-16(29)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,28H,6H2,1-2H3,(H,23,27)(H2,22,24,25,29)
InChIKeyIXAHWVJRZJJTGJ-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.59
Rot. Bonds5

About 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea

1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea (PubChem CID 72713966) has the molecular formula C17H17F2N7O2S2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea.

Molecular Properties

Compound Name1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea
PubChem CID72713966
Molecular FormulaC17H17F2N7O2S2
Molecular Weight453.50 g/mol
Exact Mass453.09
IUPAC Name1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea
SMILESCc1csc(C(C)(O)C(=O)NNC(=S)Nc2ncn(Cc3c(F)cccc3F)n2)n1
InChIInChI=1S/C17H17F2N7O2S2/c1-9-7-30-14(21-9)17(2,28)13(27)23-24-16(29)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,28H,6H2,1-2H3,(H,23,27)(H2,22,24,25,29)
InChIKeyIXAHWVJRZJJTGJ-UHFFFAOYSA-N
XLogP1.59
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea?
The IUPAC name of 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea (CID 72713966) is 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea.
What is the SMILES notation for 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea?
The canonical SMILES for 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea is Cc1csc(C(C)(O)C(=O)NNC(=S)Nc2ncn(Cc3c(F)cccc3F)n2)n1.
What is the InChIKey of 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea?
The InChIKey is IXAHWVJRZJJTGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N7O2S2/c1-9-7-30-14(21-9)17(2,28)13(27)23-24-16(29)22-15-20-8-26(25-15)6-10-11(18)4-3-5-12(10)19/h3-5,7-8,28H,6H2,1-2H3,(H,23,27)(H2,22,24,25,29).
What are the key properties of 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea?
1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea has a molecular weight of 453.50 g/mol, XLogP of 1.59, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]-3-[[2-hydroxy-2-(4-methyl-1,3-thiazol-2-yl)propanoyl]amino]thiourea is sourced from PubChem (CID 72713966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).