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

C16H17NOS — CID 18891957

IUPACN-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
SMILESCOc1ccc(CCNC(=S)c2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c1-18-15-9-7-13(8-10-15)11-12-17-16(19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,19)
InChIKeyICUJJGDZAYCXHN-UHFFFAOYSA-N
MW271.39 g/mol
LogP3.20
Rot. Bonds5

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

N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide (PubChem CID 18891957) has the molecular formula C16H17NOS and a molecular weight of 271.39 g/mol. Its IUPAC name is N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide.

Molecular Properties

Compound NameN-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
PubChem CID18891957
Molecular FormulaC16H17NOS
Molecular Weight271.39 g/mol
Exact Mass271.10
IUPAC NameN-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
SMILESCOc1ccc(CCNC(=S)c2ccccc2)cc1
InChIInChI=1S/C16H17NOS/c1-18-15-9-7-13(8-10-15)11-12-17-16(19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,19)
InChIKeyICUJJGDZAYCXHN-UHFFFAOYSA-N
XLogP3.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.39
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(2-phenylethyl)benzenecarbothioamide
CID 708576
N-[2-(4-methoxyphenyl)ethylcarbamothioyl]benzamide
CID 4266550
3-ethoxy-4-hydroxy-N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide
CID 135715520
1-(2-methoxyphenyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 797368
N-[2-(4-methoxyphenyl)ethyl]-3-phenylbenzamide
CID 117087730
N-[2-(4-methoxyphenyl)ethyl]-2-phenylprop-2-en-1-amine
CID 115328049
1-tert-butyl-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 43384732
1-[2-(4-methoxyphenyl)ethyl]-3-[[3-[[2-(4-methoxyphenyl)ethylcarbamothioylamino]methyl]phenyl]methyl]thiourea
CID 16553986
(4-methoxyphenyl)methyl N-(2-phenylethyl)carbamate
CID 59492005
1-benzyl-1-(2-hydroxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18230960
2-benzyl-1-ethyl-3-[2-(4-methoxyphenyl)ethyl]guanidine
CID 110953528
1-benzyl-1-(2-methoxyethyl)-3-[2-(4-methoxyphenyl)ethyl]thiourea
CID 18274497

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
The IUPAC name of N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide (CID 18891957) is N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide.
What is the SMILES notation for N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
The canonical SMILES for N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide is COc1ccc(CCNC(=S)c2ccccc2)cc1.
What is the InChIKey of N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
The InChIKey is ICUJJGDZAYCXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NOS/c1-18-15-9-7-13(8-10-15)11-12-17-16(19)14-5-3-2-4-6-14/h2-10H,11-12H2,1H3,(H,17,19).
What are the key properties of N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide?
N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide has a molecular weight of 271.39 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxyphenyl)ethyl]benzenecarbothioamide is sourced from PubChem (CID 18891957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).