N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide

C19H20ClN3O4S — CID 4948937

IUPACN-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-12(2)9-10-27-15-6-3-13(4-7-15)18(24)22-19(28)21-14-5-8-16(20)17(11-14)23(25)26/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,24,28)
InChIKeyMCNYWQKCLLQIDP-UHFFFAOYSA-N
MW421.91 g/mol
LogP4.80
Rot. Bonds7

About N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide

N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide (PubChem CID 4948937) has the molecular formula C19H20ClN3O4S and a molecular weight of 421.91 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
PubChem CID4948937
Molecular FormulaC19H20ClN3O4S
Molecular Weight421.91 g/mol
Exact Mass421.09
IUPAC NameN-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
SMILESCC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C19H20ClN3O4S/c1-12(2)9-10-27-15-6-3-13(4-7-15)18(24)22-19(28)21-14-5-8-16(20)17(11-14)23(25)26/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,24,28)
InChIKeyMCNYWQKCLLQIDP-UHFFFAOYSA-N
XLogP4.80
TPSA93.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', '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

3-(3-methylbutoxy)-N-[(4-methyl-3-nitrophenyl)carbamothioyl]benzamide
CID 4982048
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-nitrobenzamide
CID 3476047
4-methyl-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4950008
N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]-4-(2-methylpropoxy)benzamide
CID 4950091
N-[(4-hydroxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4948889
methyl 4-[[4-(3-methylbutoxy)phenyl]carbamothioylcarbamoyl]benzoate
CID 17178604
4-(2-methoxyethoxy)-N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 17097442
N-[(3-methoxyphenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide
CID 4949028
3-[[4-(3-methylbutoxy)benzoyl]carbamothioylamino]benzamide
CID 26161014
4-heptoxy-N-[[4-(3-methylbutoxy)phenyl]carbamothioyl]benzamide
CID 4951029
N-[[3-(3-methylbutoxy)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17097411
N-(4-chloro-3-nitrophenyl)-4-propan-2-yloxybenzamide
CID 3351520

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide (CID 4948937) is N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide is CC(C)CCOc1ccc(C(=O)NC(=S)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
The InChIKey is MCNYWQKCLLQIDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S/c1-12(2)9-10-27-15-6-3-13(4-7-15)18(24)22-19(28)21-14-5-8-16(20)17(11-14)23(25)26/h3-8,11-12H,9-10H2,1-2H3,(H2,21,22,24,28).
What are the key properties of N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide?
N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide has a molecular weight of 421.91 g/mol, XLogP of 4.80, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)carbamothioyl]-4-(3-methylbutoxy)benzamide is sourced from PubChem (CID 4948937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).