1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea

C14H20ClN3O3S — CID 3671282

IUPAC1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
SMILESCOc1cc(NC(=S)NNC(=O)CC(C)C)c(OC)cc1Cl
InChIInChI=1S/C14H20ClN3O3S/c1-8(2)5-13(19)17-18-14(22)16-10-7-11(20-3)9(15)6-12(10)21-4/h6-8H,5H2,1-4H3,(H,17,19)(H2,16,18,22)
InChIKeyZPLXIFFLFXTUEJ-UHFFFAOYSA-N
MW345.85 g/mol
LogP2.72
Rot. Bonds5

About 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea

1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea (PubChem CID 3671282) has the molecular formula C14H20ClN3O3S and a molecular weight of 345.85 g/mol. Its IUPAC name is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea.

Molecular Properties

Compound Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
PubChem CID3671282
Molecular FormulaC14H20ClN3O3S
Molecular Weight345.85 g/mol
Exact Mass345.09
IUPAC Name1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea
SMILESCOc1cc(NC(=S)NNC(=O)CC(C)C)c(OC)cc1Cl
InChIInChI=1S/C14H20ClN3O3S/c1-8(2)5-13(19)17-18-14(22)16-10-7-11(20-3)9(15)6-12(10)21-4/h6-8H,5H2,1-4H3,(H,17,19)(H2,16,18,22)
InChIKeyZPLXIFFLFXTUEJ-UHFFFAOYSA-N
XLogP2.72
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.85
LogP ≤ 52.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(4-chloro-2,5-dimethoxyanilino)-2-oxoethyl]-3-methylbutanamide
CID 113001550
1-(2,4-dichlorophenyl)-3-(3-methylbutanoylamino)thiourea
CID 47102452
N-(4-chloro-2-methoxy-5-methylphenyl)-3-methylbutanamide
CID 9397630
N-[2-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]ethyl]acetamide
CID 3846042
N-[4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]phenyl]acetamide
CID 3006462
(3S)-N-(4-chloro-2,5-dimethoxyphenyl)-3-phenylbutanamide
CID 2286946
2-bromo-N-(4-chloro-2,5-dimethoxyphenyl)propanamide
CID 107902838
3-amino-N-(5-chloro-2,4-dimethoxyphenyl)butanamide
CID 60836807
N-(5-chloro-2,4-dimethoxyphenyl)-2-propan-2-yloxyacetamide
CID 47410572
4-amino-N-(4-chloro-2,5-dimethoxyphenyl)-3-methoxybutanamide;hydrochloride
CID 120586930
ethane;methyl 4-[(4-chloro-2,5-dimethoxyphenyl)carbamothioylamino]butanoate
CID 143811364
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3,5-dichlorophenyl)thiourea
CID 17300163

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea?
The IUPAC name of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea (CID 3671282) is 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea.
What is the SMILES notation for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea?
The canonical SMILES for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea is COc1cc(NC(=S)NNC(=O)CC(C)C)c(OC)cc1Cl.
What is the InChIKey of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea?
The InChIKey is ZPLXIFFLFXTUEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3S/c1-8(2)5-13(19)17-18-14(22)16-10-7-11(20-3)9(15)6-12(10)21-4/h6-8H,5H2,1-4H3,(H,17,19)(H2,16,18,22).
What are the key properties of 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea?
1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea has a molecular weight of 345.85 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2,5-dimethoxyphenyl)-3-(3-methylbutanoylamino)thiourea is sourced from PubChem (CID 3671282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).