1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea

C15H15F4N5OS — CID 998971

IUPAC1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1
InChIInChI=1S/C15H15F4N5OS/c1-8-2-4-9(5-3-8)20-15(26)22-21-12(25)7-24-11(14(18)19)6-10(23-24)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyZWPRHKBGKFFASF-UHFFFAOYSA-N
MW389.38 g/mol
LogP3.08
Rot. Bonds5

About 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea

1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea (PubChem CID 998971) has the molecular formula C15H15F4N5OS and a molecular weight of 389.38 g/mol. Its IUPAC name is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea
PubChem CID998971
Molecular FormulaC15H15F4N5OS
Molecular Weight389.38 g/mol
Exact Mass389.09
IUPAC Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea
SMILESCc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1
InChIInChI=1S/C15H15F4N5OS/c1-8-2-4-9(5-3-8)20-15(26)22-21-12(25)7-24-11(14(18)19)6-10(23-24)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,25)(H2,20,22,26)
InChIKeyZWPRHKBGKFFASF-UHFFFAOYSA-N
XLogP3.08
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.38
LogP ≤ 53.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea?
The IUPAC name of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea (CID 998971) is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea.
What is the SMILES notation for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea?
The canonical SMILES for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea is Cc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1.
What is the InChIKey of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea?
The InChIKey is ZWPRHKBGKFFASF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N5OS/c1-8-2-4-9(5-3-8)20-15(26)22-21-12(25)7-24-11(14(18)19)6-10(23-24)13(16)17/h2-6,13-14H,7H2,1H3,(H,21,25)(H2,20,22,26).
What are the key properties of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea?
1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea has a molecular weight of 389.38 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methylphenyl)thiourea is sourced from PubChem (CID 998971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).