(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate

C18H21NO3S — CID 4525207

IUPAC(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
SMILESCCCCOc1ccc(OC(=O)Nc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-3-4-13-21-15-7-9-16(10-8-15)22-18(20)19-14-5-11-17(23-2)12-6-14/h5-12H,3-4,13H2,1-2H3,(H,19,20)
InChIKeyYMMYKHJFZZLWMZ-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.20
Rot. Bonds7

About (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate

(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate (PubChem CID 4525207) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate.

Molecular Properties

Compound Name(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
PubChem CID4525207
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Name(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate
SMILESCCCCOc1ccc(OC(=O)Nc2ccc(SC)cc2)cc1
InChIInChI=1S/C18H21NO3S/c1-3-4-13-21-15-7-9-16(10-8-15)22-18(20)19-14-5-11-17(23-2)12-6-14/h5-12H,3-4,13H2,1-2H3,(H,19,20)
InChIKeyYMMYKHJFZZLWMZ-UHFFFAOYSA-N
XLogP5.20
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-butoxyphenyl)carbamoyloxy]butyl N-(4-butoxyphenyl)carbamate
CID 122381911
(1-chloroethylideneamino) N-(4-butoxyphenyl)carbamate
CID 3372867
2-[(4-butoxyphenyl)carbamoyloxy]ethyl-triethylazanium chloride
CID 24833405
4-(4-acetylphenoxy)-N-(4-methylsulfanylphenyl)butanamide
CID 27364869
N-(4-butoxyphenyl)-2,2,2-trifluoroacetamide
CID 5133373
butyl 2-(4-methylsulfanylanilino)acetate
CID 54917733
(4-butoxyphenyl) N-(2,6-diethylphenyl)carbamate
CID 3423287
N-(4-butoxyphenyl)butanamide
CID 4939679
1-(4-butoxyphenyl)-3-methylurea
CID 127511148
4-O-(4-methylsulfanylphenyl) 1-O-pentyl butanedioate
CID 91716749
(4-docosoxyphenyl) N-methylcarbamate
CID 172715138
(2S)-2-bromo-N-(4-butoxyphenyl)butanamide
CID 95970141

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate?
The IUPAC name of (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate (CID 4525207) is (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate.
What is the SMILES notation for (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate?
The canonical SMILES for (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate is CCCCOc1ccc(OC(=O)Nc2ccc(SC)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate?
The InChIKey is YMMYKHJFZZLWMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-4-13-21-15-7-9-16(10-8-15)22-18(20)19-14-5-11-17(23-2)12-6-14/h5-12H,3-4,13H2,1-2H3,(H,19,20).
What are the key properties of (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate?
(4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate has a molecular weight of 331.44 g/mol, XLogP of 5.20, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) N-(4-methylsulfanylphenyl)carbamate is sourced from PubChem (CID 4525207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).