4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide

C18H28N2O2S — CID 3038203

IUPAC4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
SMILESCC(C)COc1ccc(C(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-15(2)14-22-17-6-4-16(5-7-17)18(23)19-8-3-9-20-10-12-21-13-11-20/h4-7,15H,3,8-14H2,1-2H3,(H,19,23)
InChIKeyBEPNHGSQGANMPQ-UHFFFAOYSA-N
MW336.50 g/mol
LogP2.71
Rot. Bonds8

About 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide

4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide (PubChem CID 3038203) has the molecular formula C18H28N2O2S and a molecular weight of 336.50 g/mol. Its IUPAC name is 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide.

Molecular Properties

Compound Name4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
PubChem CID3038203
Molecular FormulaC18H28N2O2S
Molecular Weight336.50 g/mol
Exact Mass336.19
IUPAC Name4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
SMILESCC(C)COc1ccc(C(=S)NCCCN2CCOCC2)cc1
InChIInChI=1S/C18H28N2O2S/c1-15(2)14-22-17-6-4-16(5-7-17)18(23)19-8-3-9-20-10-12-21-13-11-20/h4-7,15H,3,8-14H2,1-2H3,(H,19,23)
InChIKeyBEPNHGSQGANMPQ-UHFFFAOYSA-N
XLogP2.71
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.50
LogP ≤ 52.71
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-(3-methylbutoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide
CID 3038208
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 110972984
1-[2-[4-(2-methylpropoxy)phenyl]ethyl]-2-(3-morpholin-4-ylpropyl)guanidine;hydroiodide
CID 111806293
1-ethyl-2-[[4-(2-methylpropoxy)phenyl]methyl]-3-(2-morpholin-4-ylethyl)guanidine
CID 111188273
1-[4-[2-hydroxy-3-(3-morpholin-4-ylpropylamino)propoxy]phenoxy]-3-(3-morpholin-4-ylpropylamino)propan-2-ol
CID 19133409
3-[3-[4-(2-methylpropoxy)phenyl]-5-oxo-4H-1,2,4-triazin-6-yl]-N-(3-morpholin-4-ylpropyl)propanamide
CID 135871831
4-(2-methylpropyl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 59001075
2-[[2-(2-methylpropoxy)phenyl]methyl]-1-(3-morpholin-4-ylpropyl)guanidine
CID 111074543
N-(3-morpholin-4-ylpropyl)-4-phenylmethoxybenzamide
CID 17459626
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
4-(2-methylpropoxy)-N-(3-morpholin-4-ium-4-ylpropyl)benzamide
CID 7379816
4-butoxy-N-[2-(4-morpholin-4-ylbutylamino)-2-oxoethyl]benzamide
CID 55848187

Frequently Asked Questions

What is the IUPAC name of 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
The IUPAC name of 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide (CID 3038203) is 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide.
What is the SMILES notation for 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
The canonical SMILES for 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide is CC(C)COc1ccc(C(=S)NCCCN2CCOCC2)cc1.
What is the InChIKey of 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
The InChIKey is BEPNHGSQGANMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O2S/c1-15(2)14-22-17-6-4-16(5-7-17)18(23)19-8-3-9-20-10-12-21-13-11-20/h4-7,15H,3,8-14H2,1-2H3,(H,19,23).
What are the key properties of 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide?
4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide has a molecular weight of 336.50 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methylpropoxy)-N-(3-morpholin-4-ylpropyl)benzenecarbothioamide is sourced from PubChem (CID 3038203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).