1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea

C20H24ClN3O3S — CID 17371485

IUPAC1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C20H24ClN3O3S/c1-13-6-8-18(26-3)16(11-13)22-20(28)24-23-19(25)5-4-10-27-17-9-7-15(21)12-14(17)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyHOHCDOXNXHYEFP-UHFFFAOYSA-N
MW421.95 g/mol
LogP4.14
Rot. Bonds7

About 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea

1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea (PubChem CID 17371485) has the molecular formula C20H24ClN3O3S and a molecular weight of 421.95 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea
PubChem CID17371485
Molecular FormulaC20H24ClN3O3S
Molecular Weight421.95 g/mol
Exact Mass421.12
IUPAC Name1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea
SMILESCOc1ccc(C)cc1NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C20H24ClN3O3S/c1-13-6-8-18(26-3)16(11-13)22-20(28)24-23-19(25)5-4-10-27-17-9-7-15(21)12-14(17)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,25)(H2,22,24,28)
InChIKeyHOHCDOXNXHYEFP-UHFFFAOYSA-N
XLogP4.14
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.95
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
CID 17371463
4-(2,4-dichlorophenoxy)-N-[(2,5-dimethoxyphenyl)carbamothioyl]butanamide
CID 3250470
1-(5-chloro-2-methylphenyl)-3-(2-methoxy-5-methylphenyl)thiourea
CID 17283684
1-(5-chloro-2-methoxyphenyl)-3-[(2-cyanoacetyl)amino]thiourea
CID 146579436
4-(2-bromo-4-methylphenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 19202702
N,N'-bis(2-methoxy-5-methylphenyl)pentanediamide
CID 5142107
1-[[2-(2,4-dichlorophenoxy)acetyl]amino]-3-(2,5-dimethoxyphenyl)thiourea
CID 17283054
4-(2,4-dichlorophenoxy)-N-[(2,4,6-trimethylphenyl)carbamothioyl]butanamide
CID 3247611
5-[(4-chloro-2-methylphenoxy)methyl]-N-(2-methoxy-5-methylphenyl)furan-2-carboxamide
CID 19457438
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
4-(2-aminophenoxy)-N-(2-methoxy-5-methylphenyl)butanamide
CID 84553998
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea?
The IUPAC name of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea (CID 17371485) is 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea is COc1ccc(C)cc1NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea?
The InChIKey is HOHCDOXNXHYEFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3S/c1-13-6-8-18(26-3)16(11-13)22-20(28)24-23-19(25)5-4-10-27-17-9-7-15(21)12-14(17)2/h6-9,11-12H,4-5,10H2,1-3H3,(H,23,25)(H2,22,24,28).
What are the key properties of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea?
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea has a molecular weight of 421.95 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(2-methoxy-5-methylphenyl)thiourea is sourced from PubChem (CID 17371485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).