1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea

C15H19ClN4OS — CID 19445498

IUPAC1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cnn(COc2cccc(Cl)c2)c1
InChIInChI=1S/C15H19ClN4OS/c1-3-11(2)18-15(22)19-13-8-17-20(9-13)10-21-14-6-4-5-12(16)7-14/h4-9,11H,3,10H2,1-2H3,(H2,18,19,22)
InChIKeyURTZWGMFMLAAQV-UHFFFAOYSA-N
MW338.86 g/mol
LogP3.66
Rot. Bonds6

About 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea

1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea (PubChem CID 19445498) has the molecular formula C15H19ClN4OS and a molecular weight of 338.86 g/mol. Its IUPAC name is 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
PubChem CID19445498
Molecular FormulaC15H19ClN4OS
Molecular Weight338.86 g/mol
Exact Mass338.10
IUPAC Name1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
SMILESCCC(C)NC(=S)Nc1cnn(COc2cccc(Cl)c2)c1
InChIInChI=1S/C15H19ClN4OS/c1-3-11(2)18-15(22)19-13-8-17-20(9-13)10-21-14-6-4-5-12(16)7-14/h4-9,11H,3,10H2,1-2H3,(H2,18,19,22)
InChIKeyURTZWGMFMLAAQV-UHFFFAOYSA-N
XLogP3.66
TPSA51.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.86
LogP ≤ 53.66
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-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2-methylphenyl)thiourea
CID 19445501
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-[3-(dimethylamino)propyl]thiourea
CID 19344912
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-(2,3-dimethylphenyl)thiourea
CID 19445499
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-1-ethylpyrazole-4-carboxamide
CID 19281175
1-[1-[(3-chlorophenyl)methyl]pyrazol-4-yl]-3-[1-[(4-ethylphenoxy)methyl]pyrazol-4-yl]thiourea
CID 19344804
1-[1-[(4-bromophenoxy)methyl]pyrazol-4-yl]-3-(3-chlorophenyl)thiourea
CID 19445555
1-(3-chlorophenyl)-3-[1-(ethoxymethyl)pyrazol-4-yl]thiourea
CID 19445925
3-(4-bromopyrazol-1-yl)-N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-methylpropanamide
CID 19566294
1-[(2S)-butan-2-yl]-3-[1-[(3-fluorophenyl)methyl]pyrazol-4-yl]thiourea
CID 51391449
1-[4-bromo-1-[(2-chlorophenyl)methyl]pyrazol-3-yl]-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea
CID 19445526
N-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-2-(3-methoxy-4-nitropyrazol-1-yl)propanamide
CID 19528373
1-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]-3-naphthalen-1-ylurea
CID 19448067

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?
The IUPAC name of 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea (CID 19445498) is 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea.
What is the SMILES notation for 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?
The canonical SMILES for 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea is CCC(C)NC(=S)Nc1cnn(COc2cccc(Cl)c2)c1.
What is the InChIKey of 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?
The InChIKey is URTZWGMFMLAAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN4OS/c1-3-11(2)18-15(22)19-13-8-17-20(9-13)10-21-14-6-4-5-12(16)7-14/h4-9,11H,3,10H2,1-2H3,(H2,18,19,22).
What are the key properties of 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea?
1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea has a molecular weight of 338.86 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-[1-[(3-chlorophenoxy)methyl]pyrazol-4-yl]thiourea is sourced from PubChem (CID 19445498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).