1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea

C16H14Cl2N4OS — CID 19679392

IUPAC1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H14Cl2N4OS/c17-12-4-3-11(15(18)6-12)9-22-10-13(7-20-22)21-16(24)19-8-14-2-1-5-23-14/h1-7,10H,8-9H2,(H2,19,21,24)
InChIKeyAEMKOUNQHSLGCG-UHFFFAOYSA-N
MW381.29 g/mol
LogP4.32
Rot. Bonds5

About 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea

1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (PubChem CID 19679392) has the molecular formula C16H14Cl2N4OS and a molecular weight of 381.29 g/mol. Its IUPAC name is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.

Molecular Properties

Compound Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
PubChem CID19679392
Molecular FormulaC16H14Cl2N4OS
Molecular Weight381.29 g/mol
Exact Mass380.03
IUPAC Name1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
SMILESS=C(NCc1ccco1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C16H14Cl2N4OS/c17-12-4-3-11(15(18)6-12)9-22-10-13(7-20-22)21-16(24)19-8-14-2-1-5-23-14/h1-7,10H,8-9H2,(H2,19,21,24)
InChIKeyAEMKOUNQHSLGCG-UHFFFAOYSA-N
XLogP4.32
TPSA55.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.29
LogP ≤ 54.32
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-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19343270
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methylpropyl)thiourea
CID 19679381
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(1-ethyl-5-methylpyrazol-4-yl)methyl]thiourea
CID 19325091
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[(2,5-dimethylpyrazol-3-yl)methyl]thiourea
CID 19326899
1-(furan-2-ylmethyl)-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344316
1-(1-benzyl-4-chloropyrazol-3-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399525
1-(1-benzylpyrazol-4-yl)-3-[1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]thiourea
CID 19397386
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-[1-[[3-(trifluoromethyl)phenyl]methyl]pyrazol-4-yl]thiourea
CID 19344361
1-[1-(ethoxymethyl)pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea
CID 19583437
1-[4-chloro-1-[(2,4-dichlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]thiourea
CID 19399454
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(2-methoxyphenyl)thiourea
CID 19679341
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(3-nitrophenyl)thiourea
CID 19679349

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The IUPAC name of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea (CID 19679392) is 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea.
What is the SMILES notation for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The canonical SMILES for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is S=C(NCc1ccco1)Nc1cnn(Cc2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
The InChIKey is AEMKOUNQHSLGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4OS/c17-12-4-3-11(15(18)6-12)9-22-10-13(7-20-22)21-16(24)19-8-14-2-1-5-23-14/h1-7,10H,8-9H2,(H2,19,21,24).
What are the key properties of 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea?
1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea has a molecular weight of 381.29 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(2,4-dichlorophenyl)methyl]pyrazol-4-yl]-3-(furan-2-ylmethyl)thiourea is sourced from PubChem (CID 19679392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).