1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea

C14H16Cl2N4S — CID 19572992

IUPAC1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H16Cl2N4S/c1-10-8-18-20(9-10)6-2-5-17-14(21)19-11-3-4-12(15)13(16)7-11/h3-4,7-9H,2,5-6H2,1H3,(H2,17,19,21)
InChIKeyMWETWYJAYFTVID-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.88
Rot. Bonds5

About 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea

1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (PubChem CID 19572992) has the molecular formula C14H16Cl2N4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
PubChem CID19572992
Molecular FormulaC14H16Cl2N4S
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC Name1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
SMILESCc1cnn(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)c1
InChIInChI=1S/C14H16Cl2N4S/c1-10-8-18-20(9-10)6-2-5-17-14(21)19-11-3-4-12(15)13(16)7-11/h3-4,7-9H,2,5-6H2,1H3,(H2,17,19,21)
InChIKeyMWETWYJAYFTVID-UHFFFAOYSA-N
XLogP3.88
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(3-chlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572965
1-[3-(4-chloro-3-methylpyrazol-1-yl)propyl]-3-(3,4-dichlorophenyl)thiourea
CID 17299784
1-[3-(4-bromopyrazol-1-yl)propyl]-3-(3-methylphenyl)thiourea
CID 17269871
N-(3,4-dichlorophenyl)-2-(4-methylpyrazol-1-yl)acetamide
CID 19526409
1-[3-(4-chloropyrazol-1-yl)propyl]-3-[1-[(4-methylphenyl)methyl]pyrazol-4-yl]thiourea
CID 19573183
1-(3-chloro-4-fluorophenyl)-3-(3-pyrazol-1-ylpropyl)thiourea
CID 19573275
1-decyl-3-(3,4-dichlorophenyl)thiourea
CID 19651195
1-[1-[(2,4-dichlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea
CID 19572989
1-[3-(4-methylpyrazol-1-yl)propyl]-3-propan-2-ylthiourea
CID 19573005
1-[3-(4-chloro-5-methylpyrazol-1-yl)propyl]-3-(3,4-dimethylphenyl)thiourea
CID 17255319
1-[3-(4-chloropyrazol-1-yl)propyl]-3-(3-methoxyphenyl)thiourea
CID 17284015
1-[3-(4-methylpyrazol-1-yl)propyl]-3-(1-phenylethyl)thiourea
CID 19572963

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The IUPAC name of 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea (CID 19572992) is 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The canonical SMILES for 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is Cc1cnn(CCCNC(=S)Nc2ccc(Cl)c(Cl)c2)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
The InChIKey is MWETWYJAYFTVID-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4S/c1-10-8-18-20(9-10)6-2-5-17-14(21)19-11-3-4-12(15)13(16)7-11/h3-4,7-9H,2,5-6H2,1H3,(H2,17,19,21).
What are the key properties of 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea?
1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea has a molecular weight of 343.28 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)-3-[3-(4-methylpyrazol-1-yl)propyl]thiourea is sourced from PubChem (CID 19572992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).