3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide

C19H21ClN2O3S — CID 2174385

IUPAC3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C19H21ClN2O3S/c1-3-4-10-25-15-7-5-6-13(11-15)18(23)22-19(26)21-16-12-14(20)8-9-17(16)24-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,26)
InChIKeyMZIMVUMRBGMLLA-UHFFFAOYSA-N
MW392.91 g/mol
LogP4.65
Rot. Bonds7

About 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide

3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide (PubChem CID 2174385) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide.

Molecular Properties

Compound Name3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
PubChem CID2174385
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide
SMILESCCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2OC)c1
InChIInChI=1S/C19H21ClN2O3S/c1-3-4-10-25-15-7-5-6-13(11-15)18(23)22-19(26)21-16-12-14(20)8-9-17(16)24-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,26)
InChIKeyMZIMVUMRBGMLLA-UHFFFAOYSA-N
XLogP4.65
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxybenzoic acid
CID 29079757
N-[(2-methoxyphenyl)carbamothioyl]-3-propoxybenzamide
CID 2901874
N-[3-[(3-butoxybenzoyl)carbamothioylamino]-4-methoxyphenyl]furan-2-carboxamide
CID 3934658
2-(3-butoxyphenoxy)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 4733171
3-butoxy-N-(2,5-dichlorophenyl)benzamide
CID 4956542
N-[[5-(1,3-benzothiazol-2-yl)-2-methoxyphenyl]carbamothioyl]-3-butoxybenzamide
CID 4508371
3-butoxy-N-[(2,4,6-trimethylphenyl)carbamothioyl]benzamide
CID 4957024
3-butoxy-N-[[4-(2-methoxyethoxy)phenyl]carbamothioyl]benzamide
CID 17340591
3-chloro-N-[(3-hexoxyphenyl)carbamothioyl]benzamide
CID 17094914
3-butoxy-N-[[(2-methoxybenzoyl)amino]carbamothioyl]benzamide
CID 4957325
3-butoxy-N-[(4-methoxy-2-nitrophenyl)carbamothioyl]benzamide
CID 2927063
2-[(3-butoxybenzoyl)carbamothioylamino]-N-propan-2-ylbenzamide
CID 4957132

Frequently Asked Questions

What is the IUPAC name of 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide?
The IUPAC name of 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide (CID 2174385) is 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide.
What is the SMILES notation for 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide?
The canonical SMILES for 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide is CCCCOc1cccc(C(=O)NC(=S)Nc2cc(Cl)ccc2OC)c1.
What is the InChIKey of 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide?
The InChIKey is MZIMVUMRBGMLLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-3-4-10-25-15-7-5-6-13(11-15)18(23)22-19(26)21-16-12-14(20)8-9-17(16)24-2/h5-9,11-12H,3-4,10H2,1-2H3,(H2,21,22,23,26).
What are the key properties of 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide?
3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide has a molecular weight of 392.91 g/mol, XLogP of 4.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butoxy-N-[(5-chloro-2-methoxyphenyl)carbamothioyl]benzamide is sourced from PubChem (CID 2174385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).