4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide

C19H30N2O2S — CID 3038208

IUPAC4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
SMILESCC(C)CCOc1ccc(C(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C19H30N2O2S/c1-16(2)8-13-23-18-6-4-17(5-7-18)19(24)20-9-3-10-21-11-14-22-15-12-21/h4-7,16H,3,8-15H2,1-2H3,(H,20,24)
InChIKeyIHFZDDZYZMENDL-UHFFFAOYSA-N
MW350.53 g/mol
LogP3.10
Rot. Bonds9

About 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide

4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide (PubChem CID 3038208) has the molecular formula C19H30N2O2S and a molecular weight of 350.53 g/mol. Its IUPAC name is 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
PubChem CID3038208
Molecular FormulaC19H30N2O2S
Molecular Weight350.53 g/mol
Exact Mass350.20
IUPAC Name4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
SMILESCC(C)CCOc1ccc(C(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C19H30N2O2S/c1-16(2)8-13-23-18-6-4-17(5-7-18)19(24)20-9-3-10-21-11-14-22-15-12-21/h4-7,16H,3,8-15H2,1-2H3,(H,20,24)
InChIKeyIHFZDDZYZMENDL-UHFFFAOYSA-N
XLogP3.10
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.53
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
CID 3038203
4-[3-[4-[(2S)-butan-2-yl]phenoxy]propyl]morpholine
CID 2299717
4-butoxy-N-[2-(4-morpholin-4-ylbutylamino)-2-oxoethyl]benzamide
CID 55848187
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
1-ethyl-2-[3-(4-methoxyphenoxy)propyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110971534
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
N-(2-morpholin-4-ylethyl)-4-propoxybenzamide chloride
CID 53352023
N-(3-morpholin-4-ylpropyl)-4-(4-nonoxyphenyl)butan-2-amine
CID 19885256
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
1-[4-(2-morpholin-4-ylethoxy)phenyl]ethanol
CID 43503698
N-[[4-(3-methylbutoxy)phenyl]methyl]morpholin-4-amine
CID 83009256

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
The IUPAC name of 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide (CID 3038208) is 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide.
What is the SMILES notation for 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
The canonical SMILES for 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide is CC(C)CCOc1ccc(C(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
The InChIKey is IHFZDDZYZMENDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N2O2S/c1-16(2)8-13-23-18-6-4-17(5-7-18)19(24)20-9-3-10-21-11-14-22-15-12-21/h4-7,16H,3,8-15H2,1-2H3,(H,20,24).
What are the key properties of 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide has a molecular weight of 350.53 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide is sourced from PubChem (CID 3038208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).