N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide

C15H15N3O2S — CID 87563448

IUPACN-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N)cc2)c1
InChIInChI=1S/C15H15N3O2S/c1-20-13-4-2-3-10(9-13)14(19)18-15(21)17-12-7-5-11(16)6-8-12/h2-9H,16H2,1H3,(H2,17,18,19,21)
InChIKeyTYDYELNPFHETMW-UHFFFAOYSA-N
MW301.37 g/mol
LogP2.40
Rot. Bonds3

About N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide

N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide (PubChem CID 87563448) has the molecular formula C15H15N3O2S and a molecular weight of 301.37 g/mol. Its IUPAC name is N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide.

Molecular Properties

Compound NameN-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
PubChem CID87563448
Molecular FormulaC15H15N3O2S
Molecular Weight301.37 g/mol
Exact Mass301.09
IUPAC NameN-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide
SMILESCOc1cccc(C(=O)NC(=S)Nc2ccc(N)cc2)c1
InChIInChI=1S/C15H15N3O2S/c1-20-13-4-2-3-10(9-13)14(19)18-15(21)17-12-7-5-11(16)6-8-12/h2-9H,16H2,1H3,(H2,17,18,19,21)
InChIKeyTYDYELNPFHETMW-UHFFFAOYSA-N
XLogP2.40
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 52.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminophenyl)-3-methoxybenzamide
CID 8566724
ethyl 4-[(3-methoxybenzoyl)carbamothioylamino]benzoate
CID 1018527
3-methoxy-N-[(3-methylphenyl)carbamothioyl]benzamide
CID 882848
N-[[4-(5-aminopentanoylamino)phenyl]carbamothioyl]-3-methoxybenzamide
CID 121399781
N-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamothioyl]-3-methoxybenzamide
CID 22779455
N-[(4-methoxyphenyl)carbamothioyl]-3-(2-methylpropoxy)benzamide
CID 17099390
N-[(4-carbamoylphenyl)carbamothioyl]-3-propan-2-yloxybenzamide
CID 17142636
N'-(4-aminobenzoyl)-3-methoxybenzohydrazide
CID 684303
3-(2-ethoxyethoxy)-N-[(4-methoxyphenyl)carbamothioyl]benzamide
CID 17139837
N-(phenylcarbamothioyl)-3-propan-2-yloxybenzamide
CID 823875
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-ethoxybenzamide
CID 4636534
3-butan-2-yloxy-N-[(3-methoxyphenyl)carbamothioyl]benzamide
CID 17150032

Frequently Asked Questions

What is the IUPAC name of N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide?
The IUPAC name of N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide (CID 87563448) is N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide.
What is the SMILES notation for N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide?
The canonical SMILES for N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide is COc1cccc(C(=O)NC(=S)Nc2ccc(N)cc2)c1.
What is the InChIKey of N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide?
The InChIKey is TYDYELNPFHETMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O2S/c1-20-13-4-2-3-10(9-13)14(19)18-15(21)17-12-7-5-11(16)6-8-12/h2-9H,16H2,1H3,(H2,17,18,19,21).
What are the key properties of N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide?
N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide has a molecular weight of 301.37 g/mol, XLogP of 2.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-aminophenyl)carbamothioyl]-3-methoxybenzamide is sourced from PubChem (CID 87563448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).