1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea

C15H18Cl2N4S — CID 2212322

IUPAC1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1ncc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C15H18Cl2N4S/c1-4-21-10(3)12(8-18-21)9(2)19-15(22)20-14-6-5-11(16)7-13(14)17/h5-9H,4H2,1-3H3,(H2,19,20,22)/t9-/m1/s1
InChIKeyYGRJKRFVXROVDA-SECBINFHSA-N
MW357.31 g/mol
LogP4.57
Rot. Bonds4

About 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea

1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea (PubChem CID 2212322) has the molecular formula C15H18Cl2N4S and a molecular weight of 357.31 g/mol. Its IUPAC name is 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea.

Molecular Properties

Compound Name1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
PubChem CID2212322
Molecular FormulaC15H18Cl2N4S
Molecular Weight357.31 g/mol
Exact Mass356.06
IUPAC Name1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
SMILESCCn1ncc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)c1C
InChIInChI=1S/C15H18Cl2N4S/c1-4-21-10(3)12(8-18-21)9(2)19-15(22)20-14-6-5-11(16)7-13(14)17/h5-9H,4H2,1-3H3,(H2,19,20,22)/t9-/m1/s1
InChIKeyYGRJKRFVXROVDA-SECBINFHSA-N
XLogP4.57
TPSA41.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.31
LogP ≤ 54.57
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-(3-chloro-4-fluorophenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 19469299
1-(4-bromo-2-chlorophenyl)-3-[1-(1,5-dimethylpyrazol-4-yl)ethyl]thiourea
CID 2955991
1-(2,4-dichlorophenyl)-3-[1-(1,3-dimethylpyrazol-4-yl)ethyl]thiourea
CID 19469263
1-(4-butan-2-ylphenyl)-3-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea
CID 17298310
1-(2,4-dichlorophenyl)-3-(3,3-dimethylbutan-2-yl)thiourea
CID 19676369
3-(4-chlorophenyl)-N-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-1H-pyrazole-5-carboxamide
CID 19509481
1-[1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]-3-(furan-2-ylmethyl)thiourea
CID 19469291
1-(2,4-dichlorophenyl)-3-[(2R)-4-phenylbutan-2-yl]thiourea
CID 2454898
1-(2,4-dichlorophenyl)-3-methylthiourea
CID 3310564
1-(2,4-dichlorophenyl)-3-propylthiourea
CID 2281624
N-(2,4-dichlorophenyl)propanamide
CID 923083
1-(2,5-dichlorophenyl)-3-[1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]pyrazol-4-yl]thiourea
CID 19445884

Frequently Asked Questions

What is the IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The IUPAC name of 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea (CID 2212322) is 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea.
What is the SMILES notation for 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The canonical SMILES for 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea is CCn1ncc([C@@H](C)NC(=S)Nc2ccc(Cl)cc2Cl)c1C.
What is the InChIKey of 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
The InChIKey is YGRJKRFVXROVDA-SECBINFHSA-N. The full InChI is InChI=1S/C15H18Cl2N4S/c1-4-21-10(3)12(8-18-21)9(2)19-15(22)20-14-6-5-11(16)7-13(14)17/h5-9H,4H2,1-3H3,(H2,19,20,22)/t9-/m1/s1.
What are the key properties of 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea?
1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea has a molecular weight of 357.31 g/mol, XLogP of 4.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,4-dichlorophenyl)-3-[(1R)-1-(1-ethyl-5-methylpyrazol-4-yl)ethyl]thiourea is sourced from PubChem (CID 2212322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).