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

C19H21Cl2N3O2S — CID 17371463

IUPAC1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C19H21Cl2N3O2S/c1-12-5-6-15(21)11-16(12)22-19(27)24-23-18(25)4-3-9-26-17-8-7-14(20)10-13(17)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyTVMSNOZULDVIMP-UHFFFAOYSA-N
MW426.37 g/mol
LogP4.79
Rot. Bonds6

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

1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea (PubChem CID 17371463) has the molecular formula C19H21Cl2N3O2S and a molecular weight of 426.37 g/mol. Its IUPAC name is 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea.

Molecular Properties

Compound Name1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
PubChem CID17371463
Molecular FormulaC19H21Cl2N3O2S
Molecular Weight426.37 g/mol
Exact Mass425.07
IUPAC Name1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea
SMILESCc1ccc(Cl)cc1NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C
InChIInChI=1S/C19H21Cl2N3O2S/c1-12-5-6-15(21)11-16(12)22-19(27)24-23-18(25)4-3-9-26-17-8-7-14(20)10-13(17)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,25)(H2,22,24,27)
InChIKeyTVMSNOZULDVIMP-UHFFFAOYSA-N
XLogP4.79
TPSA62.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.37
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-(2-methoxy-5-methylphenyl)thiourea
CID 17371485
4-(4-chloro-2-methylphenoxy)-N-(5-fluoro-2-methylphenyl)butanamide
CID 18226308
N-[(5-chloro-2-methylphenyl)carbamothioyl]-4-(4-chlorophenoxy)butanamide
CID 19188880
1-tert-butyl-3-[4-(2,4-dichlorophenoxy)butanoylamino]thiourea
CID 9425938
2-(4-bromo-2-methylphenoxy)-N-[[4-(2,4-dichlorophenoxy)butanoylamino]carbamothioyl]acetamide
CID 3494955
N-[(5-chloro-2-methylphenyl)carbamothioyl]pentanamide
CID 19187754
N-[[[2-(4-chloro-2-methylphenoxy)acetyl]amino]carbamothioyl]hexanamide
CID 4954178
4-(2,4-dichlorophenoxy)-N-[(2-methyl-5-nitrophenyl)carbamothioyl]butanamide
CID 3247617
1-(3-chlorophenyl)-3-[3-(2-methylphenoxy)propanoylamino]thiourea
CID 9480040
4-(4-chloro-2-methylphenoxy)butanoyl chloride
CID 2757686
N-[5-[[4-(4-chloro-2-methylphenoxy)butanoylamino]carbamoyl]thiophen-2-yl]acetamide
CID 154757997
4-(4-chloro-2-methylphenoxy)-N-[4-[4-[4-(4-chloro-2-methylphenoxy)butanoylamino]phenoxy]phenyl]butanamide
CID 5198436

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea?
The IUPAC name of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea (CID 17371463) is 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea.
What is the SMILES notation for 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea?
The canonical SMILES for 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea is Cc1ccc(Cl)cc1NC(=S)NNC(=O)CCCOc1ccc(Cl)cc1C.
What is the InChIKey of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea?
The InChIKey is TVMSNOZULDVIMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2S/c1-12-5-6-15(21)11-16(12)22-19(27)24-23-18(25)4-3-9-26-17-8-7-14(20)10-13(17)2/h5-8,10-11H,3-4,9H2,1-2H3,(H,23,25)(H2,22,24,27).
What are the key properties of 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea?
1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea has a molecular weight of 426.37 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chloro-2-methylphenoxy)butanoylamino]-3-(5-chloro-2-methylphenyl)thiourea is sourced from PubChem (CID 17371463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).