1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

C19H18N4O2S — CID 19679597

IUPAC1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C19H18N4O2S/c1-13-4-2-3-5-14(13)10-23-11-16(9-20-23)22-19(26)21-15-6-7-17-18(8-15)25-12-24-17/h2-9,11H,10,12H2,1H3,(H2,21,22,26)
InChIKeyHUDXCGURLJPFOV-UHFFFAOYSA-N
MW366.45 g/mol
LogP3.78
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea

1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (PubChem CID 19679597) has the molecular formula C19H18N4O2S and a molecular weight of 366.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
PubChem CID19679597
Molecular FormulaC19H18N4O2S
Molecular Weight366.45 g/mol
Exact Mass366.12
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
SMILESCc1ccccc1Cn1cc(NC(=S)Nc2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C19H18N4O2S/c1-13-4-2-3-5-14(13)10-23-11-16(9-20-23)22-19(26)21-15-6-7-17-18(8-15)25-12-24-17/h2-9,11H,10,12H2,1H3,(H2,21,22,26)
InChIKeyHUDXCGURLJPFOV-UHFFFAOYSA-N
XLogP3.78
TPSA60.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.45
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[1-(naphthalen-1-ylmethyl)pyrazol-4-yl]thiourea
CID 17375236
1-(4-methoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679584
1-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(1-methylpyrazol-3-yl)thiourea
CID 19401618
1-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395033
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19333408
1-[3-(diethylamino)propyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342891
N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carbothioamide
CID 4863015
1-(4-bromo-2-chlorophenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19679605
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19324958
1-(2-ethoxyphenyl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342898
1-methyl-4-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]carbamothioylamino]pyrazole-5-carboxylic acid
CID 19343584
1-(1,3-benzodioxol-5-yl)-3-[[2-[(2-methylphenyl)methylsulfanyl]acetyl]amino]thiourea
CID 17373027

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea (CID 19679597) is 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is Cc1ccccc1Cn1cc(NC(=S)Nc2ccc3c(c2)OCO3)cn1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
The InChIKey is HUDXCGURLJPFOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O2S/c1-13-4-2-3-5-14(13)10-23-11-16(9-20-23)22-19(26)21-15-6-7-17-18(8-15)25-12-24-17/h2-9,11H,10,12H2,1H3,(H2,21,22,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea?
1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea has a molecular weight of 366.45 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19679597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).