1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

C14H16Cl2N4S — CID 17380759

IUPAC1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N4S/c1-8-10(9(2)20(3)19-8)7-17-14(21)18-12-6-4-5-11(15)13(12)16/h4-6H,7H2,1-3H3,(H2,17,18,21)
InChIKeyZFKIFGWHFSTFSM-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.83
Rot. Bonds3

About 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea

1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (PubChem CID 17380759) has the molecular formula C14H16Cl2N4S and a molecular weight of 343.28 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
PubChem CID17380759
Molecular FormulaC14H16Cl2N4S
Molecular Weight343.28 g/mol
Exact Mass342.05
IUPAC Name1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
SMILESCc1nn(C)c(C)c1CNC(=S)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H16Cl2N4S/c1-8-10(9(2)20(3)19-8)7-17-14(21)18-12-6-4-5-11(15)13(12)16/h4-6H,7H2,1-3H3,(H2,17,18,21)
InChIKeyZFKIFGWHFSTFSM-UHFFFAOYSA-N
XLogP3.83
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(5-chloro-2-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17283812
1-(1-benzyl-3,5-dimethylpyrazol-4-yl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324816
1-amino-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 79242122
1-(furan-2-ylmethyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 17282055
1-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-3-(2,3-dichlorophenyl)thiourea
CID 19677881
1-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324821
1-(2,3-dichlorophenyl)-3-[(2-methoxyphenyl)methyl]thiourea
CID 19649544
1-(2-chloro-4-methylphenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964053
3-amino-2-chloro-N-[(1,3,5-trimethylpyrazol-4-yl)methyl]benzamide
CID 115930594
1-(2,3-dichlorophenyl)-3-(2-methoxyethyl)thiourea
CID 8669095
1-(2-bromophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]urea
CID 20964064
1-[1-[(2-fluorophenyl)methyl]pyrazol-3-yl]-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea
CID 19324796

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The IUPAC name of 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea (CID 17380759) is 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea.
What is the SMILES notation for 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The canonical SMILES for 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is Cc1nn(C)c(C)c1CNC(=S)Nc1cccc(Cl)c1Cl.
What is the InChIKey of 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
The InChIKey is ZFKIFGWHFSTFSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4S/c1-8-10(9(2)20(3)19-8)7-17-14(21)18-12-6-4-5-11(15)13(12)16/h4-6H,7H2,1-3H3,(H2,17,18,21).
What are the key properties of 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea?
1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea has a molecular weight of 343.28 g/mol, XLogP of 3.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)-3-[(1,3,5-trimethylpyrazol-4-yl)methyl]thiourea is sourced from PubChem (CID 17380759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).