1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea

C16H20F2N4OS — CID 19572998

IUPAC1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)NCCCn2cc(C)cn2)c1
InChIInChI=1S/C16H20F2N4OS/c1-11-4-5-14(23-15(17)18)13(8-11)21-16(24)19-6-3-7-22-10-12(2)9-20-22/h4-5,8-10,15H,3,6-7H2,1-2H3,(H2,19,21,24)
InChIKeyPZULJZMKJJBZRY-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.48
Rot. Bonds7

About 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 19572998) has the molecular formula C16H20F2N4OS and a molecular weight of 354.43 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
PubChem CID19572998
Molecular FormulaC16H20F2N4OS
Molecular Weight354.43 g/mol
Exact Mass354.13
IUPAC Name1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1ccc(OC(F)F)c(NC(=S)NCCCn2cc(C)cn2)c1
InChIInChI=1S/C16H20F2N4OS/c1-11-4-5-14(23-15(17)18)13(8-11)21-16(24)19-6-3-7-22-10-12(2)9-20-22/h4-5,8-10,15H,3,6-7H2,1-2H3,(H2,19,21,24)
InChIKeyPZULJZMKJJBZRY-UHFFFAOYSA-N
XLogP3.48
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445961
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19342538
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342916
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(2,3,4,6-tetrafluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19343665
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[1-(methoxymethyl)pyrazol-4-yl]thiourea
CID 19445654
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572992
1-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylthiourea
CID 19573005
1-[2-(difluoromethoxy)-4-methylphenyl]-3-[3-[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]propyl]thiourea
CID 19334227
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[1-[(3-methylphenyl)methyl]pyrazol-3-yl]thiourea
CID 19401183
1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
(Z)-3-[4-(difluoromethoxy)-3-ethoxyphenyl]-N-[3-(4-methylpyrazol-1-yl)propyl]prop-2-enamide
CID 134013484
1-butyl-3-(2-methoxy-5-methylphenyl)thiourea
CID 8627468

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (CID 19572998) is 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is Cc1ccc(OC(F)F)c(NC(=S)NCCCn2cc(C)cn2)c1.
What is the InChIKey of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is PZULJZMKJJBZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N4OS/c1-11-4-5-14(23-15(17)18)13(8-11)21-16(24)19-6-3-7-22-10-12(2)9-20-22/h4-5,8-10,15H,3,6-7H2,1-2H3,(H2,19,21,24).
What are the key properties of 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 354.43 g/mol, XLogP of 3.48, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)-5-methylphenyl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19572998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).