1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea

C22H26F2N6S — CID 142114792

IUPAC1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(NC(=S)NC3=CC(c4c(F)cccc4F)N(C)N3)cc2)CC1
InChIInChI=1S/C22H26F2N6S/c1-28-10-12-30(13-11-28)16-8-6-15(7-9-16)25-22(31)26-20-14-19(29(2)27-20)21-17(23)4-3-5-18(21)24/h3-9,14,19,27H,10-13H2,1-2H3,(H2,25,26,31)
InChIKeyFIIHKRHAJULURL-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.04
Rot. Bonds4

About 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea

1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea (PubChem CID 142114792) has the molecular formula C22H26F2N6S and a molecular weight of 444.56 g/mol. Its IUPAC name is 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea.

Molecular Properties

Compound Name1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
PubChem CID142114792
Molecular FormulaC22H26F2N6S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC Name1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea
SMILESCN1CCN(c2ccc(NC(=S)NC3=CC(c4c(F)cccc4F)N(C)N3)cc2)CC1
InChIInChI=1S/C22H26F2N6S/c1-28-10-12-30(13-11-28)16-8-6-15(7-9-16)25-22(31)26-20-14-19(29(2)27-20)21-17(23)4-3-5-18(21)24/h3-9,14,19,27H,10-13H2,1-2H3,(H2,25,26,31)
InChIKeyFIIHKRHAJULURL-UHFFFAOYSA-N
XLogP3.04
TPSA45.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-(4-Methylphenyl)-N-phenyl-1-piperazinecarbothioamide
CID 764351
N-(2-methylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 779371
N-phenyl-4-[(2E)-3-phenylprop-2-en-1-yl]piperazine-1-carbothioamide
CID 783182
1-Benzyl-3-(4-fluorophenyl)-1-propan-2-ylthiourea
CID 4272764
1-(3-Methylphenyl)-3-(4-methylpiperazin-1-yl)thiourea
CID 853377
1-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-3-(2-fluoro-phenyl)-thiourea
CID 10044752
N-benzyl-N'-(2-fluorophenyl)-N-isopropylthiourea
CID 2731778
N-(3-methylphenyl)-4-phenylpiperazine-1-carbothioamide
CID 796319
4-benzyl-N-(2-methylphenyl)piperazine-1-carbothioamide
CID 805798
N-(2-fluorophenyl)-4-[(E)-3-phenylprop-2-enyl]piperazine-1-carbothioamide
CID 1330700
4-phenyl-N-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1342930
N-(4-ethylphenyl)-4-[3-(trifluoromethyl)phenyl]piperazine-1-carbothioamide
CID 1448244

Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The IUPAC name of 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea (CID 142114792) is 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea.
What is the SMILES notation for 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The canonical SMILES for 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea is CN1CCN(c2ccc(NC(=S)NC3=CC(c4c(F)cccc4F)N(C)N3)cc2)CC1.
What is the InChIKey of 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
The InChIKey is FIIHKRHAJULURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N6S/c1-28-10-12-30(13-11-28)16-8-6-15(7-9-16)25-22(31)26-20-14-19(29(2)27-20)21-17(23)4-3-5-18(21)24/h3-9,14,19,27H,10-13H2,1-2H3,(H2,25,26,31).
What are the key properties of 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea?
1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea has a molecular weight of 444.56 g/mol, XLogP of 3.04, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,6-difluorophenyl)-2-methyl-1,3-dihydropyrazol-5-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]thiourea is sourced from PubChem (CID 142114792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).