1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea

C13H17F2N7OS — CID 4775098

IUPAC1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)NNC(=O)Cn1nc(C(F)F)cc1C
InChIInChI=1S/C13H17F2N7OS/c1-7-4-9(12(14)15)20-22(7)6-11(23)17-18-13(24)16-10-5-21(3)19-8(10)2/h4-5,12H,6H2,1-3H3,(H,17,23)(H2,16,18,24)
InChIKeyIBPIYNBVYJMRTM-UHFFFAOYSA-N
MW357.39 g/mol
LogP1.19
Rot. Bonds4

About 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea

1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea (PubChem CID 4775098) has the molecular formula C13H17F2N7OS and a molecular weight of 357.39 g/mol. Its IUPAC name is 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea.

Molecular Properties

Compound Name1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
PubChem CID4775098
Molecular FormulaC13H17F2N7OS
Molecular Weight357.39 g/mol
Exact Mass357.12
IUPAC Name1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea
SMILESCc1nn(C)cc1NC(=S)NNC(=O)Cn1nc(C(F)F)cc1C
InChIInChI=1S/C13H17F2N7OS/c1-7-4-9(12(14)15)20-22(7)6-11(23)17-18-13(24)16-10-5-21(3)19-8(10)2/h4-5,12H,6H2,1-3H3,(H,17,23)(H2,16,18,24)
InChIKeyIBPIYNBVYJMRTM-UHFFFAOYSA-N
XLogP1.19
TPSA88.80 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The IUPAC name of 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea (CID 4775098) is 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea.
What is the SMILES notation for 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The canonical SMILES for 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea is Cc1nn(C)cc1NC(=S)NNC(=O)Cn1nc(C(F)F)cc1C.
What is the InChIKey of 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
The InChIKey is IBPIYNBVYJMRTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F2N7OS/c1-7-4-9(12(14)15)20-22(7)6-11(23)17-18-13(24)16-10-5-21(3)19-8(10)2/h4-5,12H,6H2,1-3H3,(H,17,23)(H2,16,18,24).
What are the key properties of 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea?
1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea has a molecular weight of 357.39 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-3-(1,3-dimethylpyrazol-4-yl)thiourea is sourced from PubChem (CID 4775098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).