N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide

C17H19NO2S — CID 177493458

IUPACN-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide
SMILESCCNC(=S)c1ccccc1C(O)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO2S/c1-3-18-17(21)15-7-5-4-6-14(15)16(19)12-8-10-13(20-2)11-9-12/h4-11,16,19H,3H2,1-2H3,(H,18,21)
InChIKeyLNPUACAOTZCSDT-UHFFFAOYSA-N
MW301.41 g/mol
LogP3.06
Rot. Bonds5

About N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide

N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide (PubChem CID 177493458) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide
PubChem CID177493458
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC NameN-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide
SMILESCCNC(=S)c1ccccc1C(O)c1ccc(OC)cc1
InChIInChI=1S/C17H19NO2S/c1-3-18-17(21)15-7-5-4-6-14(15)16(19)12-8-10-13(20-2)11-9-12/h4-11,16,19H,3H2,1-2H3,(H,18,21)
InChIKeyLNPUACAOTZCSDT-UHFFFAOYSA-N
XLogP3.06
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[hydroxy-(4-methoxyphenyl)methyl]benzamide
CID 101445139
N-ethyl-2-[2-(4-methoxyphenyl)-2-oxoethyl]benzenecarbothioamide
CID 163986172
1-ethyl-3-[(4-methoxyphenyl)-phenylmethyl]thiourea
CID 2900428
[2-[bis(2-methoxyethyl)amino]phenyl]-(4-methoxyphenyl)methanol
CID 102327787
(4-bromophenyl)-[2-[(4-methoxyphenyl)methylamino]phenyl]methanol
CID 154709739
3-[2-[hydroxy-(4-methoxyphenyl)methyl]phenyl]propan-1-ol
CID 13385960
1-ethyl-3-[(1S)-1-(4-methoxyphenyl)propyl]thiourea
CID 9218078
2-(2-methoxyphenyl)-1-(4-methoxyphenyl)propane-1,3-diol
CID 164900088
[4-(4-methoxyphenyl)phenyl]-phenylmethanol
CID 141264274
(4-methoxyphenyl)-(2-methoxy-3-pyridinyl)methanol
CID 22934973
N-(ethylcarbamothioyl)-2-methoxybenzenecarbothioamide
CID 88682130
N-ethyl-1-[2-(4-methoxyphenoxy)phenyl]ethanamine
CID 43285624

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide?
The IUPAC name of N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide (CID 177493458) is N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide.
What is the SMILES notation for N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide?
The canonical SMILES for N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide is CCNC(=S)c1ccccc1C(O)c1ccc(OC)cc1.
What is the InChIKey of N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide?
The InChIKey is LNPUACAOTZCSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-3-18-17(21)15-7-5-4-6-14(15)16(19)12-8-10-13(20-2)11-9-12/h4-11,16,19H,3H2,1-2H3,(H,18,21).
What are the key properties of N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide?
N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide has a molecular weight of 301.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-2-[hydroxy-(4-methoxyphenyl)methyl]benzenecarbothioamide is sourced from PubChem (CID 177493458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).