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

C15H15F4N5O2S — CID 999055

IUPAC1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1
InChIInChI=1S/C15H15F4N5O2S/c1-26-9-4-2-8(3-5-9)20-15(27)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)(H2,20,22,27)
InChIKeyNENCREJWHSSZFS-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.78
Rot. Bonds6

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

1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea (PubChem CID 999055) has the molecular formula C15H15F4N5O2S and a molecular weight of 405.38 g/mol. Its IUPAC name is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea
PubChem CID999055
Molecular FormulaC15H15F4N5O2S
Molecular Weight405.38 g/mol
Exact Mass405.09
IUPAC Name1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)Cn2nc(C(F)F)cc2C(F)F)cc1
InChIInChI=1S/C15H15F4N5O2S/c1-26-9-4-2-8(3-5-9)20-15(27)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)(H2,20,22,27)
InChIKeyNENCREJWHSSZFS-UHFFFAOYSA-N
XLogP2.78
TPSA80.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.78
H-Bond Donors ≤ 53
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-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea (CID 999055) is 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea is COc1ccc(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-methoxyphenyl)thiourea?
The InChIKey is NENCREJWHSSZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F4N5O2S/c1-26-9-4-2-8(3-5-9)20-15(27)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)(H2,20,22,27).
What are the key properties of 1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea?
1-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 405.38 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 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-methoxyphenyl)thiourea is sourced from PubChem (CID 999055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).