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

C19H22N4S2 — CID 19583484

IUPAC1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)NCc2cccs2)c1C
InChIInChI=1S/C19H22N4S2/c1-13-7-4-5-8-16(13)12-23-15(3)18(14(2)22-23)21-19(24)20-11-17-9-6-10-25-17/h4-10H,11-12H2,1-3H3,(H2,20,21,24)
InChIKeyZMOIYAFMDDNBEW-UHFFFAOYSA-N
MW370.55 g/mol
LogP4.40
Rot. Bonds5

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

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea (PubChem CID 19583484) has the molecular formula C19H22N4S2 and a molecular weight of 370.55 g/mol. Its IUPAC name is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
PubChem CID19583484
Molecular FormulaC19H22N4S2
Molecular Weight370.55 g/mol
Exact Mass370.13
IUPAC Name1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea
SMILESCc1ccccc1Cn1nc(C)c(NC(=S)NCc2cccs2)c1C
InChIInChI=1S/C19H22N4S2/c1-13-7-4-5-8-16(13)12-23-15(3)18(14(2)22-23)21-19(24)20-11-17-9-6-10-25-17/h4-10H,11-12H2,1-3H3,(H2,20,21,24)
InChIKeyZMOIYAFMDDNBEW-UHFFFAOYSA-N
XLogP4.40
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.55
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-phenylthiourea
CID 19342405
1-(tert-butylamino)-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 4777453
1-benzyl-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343683
1-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19342602
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343521
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(3-pyrazol-1-ylpropyl)thiourea
CID 4777534
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19342404
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573164
2-[[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoacetic acid
CID 4774461
1-[2-(difluoromethoxy)phenyl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19342437
1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]-3-[1-[(2-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]thiourea
CID 19343728
1-[1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19395136

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea?
The IUPAC name of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea (CID 19583484) is 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea?
The canonical SMILES for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea is Cc1ccccc1Cn1nc(C)c(NC(=S)NCc2cccs2)c1C.
What is the InChIKey of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea?
The InChIKey is ZMOIYAFMDDNBEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4S2/c1-13-7-4-5-8-16(13)12-23-15(3)18(14(2)22-23)21-19(24)20-11-17-9-6-10-25-17/h4-10H,11-12H2,1-3H3,(H2,20,21,24).
What are the key properties of 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea?
1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea has a molecular weight of 370.55 g/mol, XLogP of 4.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-dimethyl-1-[(2-methylphenyl)methyl]pyrazol-4-yl]-3-(thiophen-2-ylmethyl)thiourea is sourced from PubChem (CID 19583484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).