2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

C20H22ClN3O3S — CID 4928170

IUPAC2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-13(2)11-12-27-15-9-7-14(8-10-15)18(25)23-24-20(28)22-19(26)16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyYXBIPWBDGVCTCJ-UHFFFAOYSA-N
MW419.93 g/mol
LogP3.71
Rot. Bonds6

About 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide

2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (PubChem CID 4928170) has the molecular formula C20H22ClN3O3S and a molecular weight of 419.93 g/mol. Its IUPAC name is 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
PubChem CID4928170
Molecular FormulaC20H22ClN3O3S
Molecular Weight419.93 g/mol
Exact Mass419.11
IUPAC Name2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
SMILESCC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C20H22ClN3O3S/c1-13(2)11-12-27-15-9-7-14(8-10-15)18(25)23-24-20(28)22-19(26)16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H2,22,24,26,28)
InChIKeyYXBIPWBDGVCTCJ-UHFFFAOYSA-N
XLogP3.71
TPSA79.46 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.93
LogP ≤ 53.71
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

2-chloro-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 4927887
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953226
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-(2-phenoxyethoxy)benzamide
CID 4954816
N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-2-nitrobenzamide
CID 4928167
3-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]-1-benzothiophene-2-carboxamide
CID 4928178
4-heptoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4951117
2-(4-chlorophenyl)-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]acetamide
CID 4928243
2-hydroxy-N'-[4-(3-methylbutoxy)benzoyl]benzohydrazide
CID 27693938
N-methyl-2-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 17354136
2-chloro-N'-[4-(2-methylpropoxy)benzoyl]benzohydrazide
CID 4930070
3,4,5-trimethoxy-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide
CID 4928186
N-[[[4-(2-methylpropoxy)benzoyl]amino]carbamothioyl]-4-(2-phenoxyethoxy)benzamide
CID 4953228

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The IUPAC name of 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide (CID 4928170) is 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide.
What is the SMILES notation for 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The canonical SMILES for 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is CC(C)CCOc1ccc(C(=O)NNC(=S)NC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
The InChIKey is YXBIPWBDGVCTCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN3O3S/c1-13(2)11-12-27-15-9-7-14(8-10-15)18(25)23-24-20(28)22-19(26)16-5-3-4-6-17(16)21/h3-10,13H,11-12H2,1-2H3,(H,23,25)(H2,22,24,26,28).
What are the key properties of 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide?
2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide has a molecular weight of 419.93 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[[4-(3-methylbutoxy)benzoyl]amino]carbamothioyl]benzamide is sourced from PubChem (CID 4928170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).