1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea

C16H23N3O2S — CID 17283707

IUPAC1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-2-3-8-17-16(22)18-14-6-4-13(5-7-14)15(20)19-9-11-21-12-10-19/h4-7H,2-3,8-12H2,1H3,(H2,17,18,22)
InChIKeyWEEWECJYOYWOBE-UHFFFAOYSA-N
MW321.45 g/mol
LogP2.25
Rot. Bonds5

About 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea

1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea (PubChem CID 17283707) has the molecular formula C16H23N3O2S and a molecular weight of 321.45 g/mol. Its IUPAC name is 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea.

Molecular Properties

Compound Name1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
PubChem CID17283707
Molecular FormulaC16H23N3O2S
Molecular Weight321.45 g/mol
Exact Mass321.15
IUPAC Name1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea
SMILESCCCCNC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1
InChIInChI=1S/C16H23N3O2S/c1-2-3-8-17-16(22)18-14-6-4-13(5-7-14)15(20)19-9-11-21-12-10-19/h4-7H,2-3,8-12H2,1H3,(H2,17,18,22)
InChIKeyWEEWECJYOYWOBE-UHFFFAOYSA-N
XLogP2.25
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.45
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

1-[4-(morpholine-4-carbonyl)phenyl]-3-[[(2S)-oxolan-2-yl]methyl]thiourea
CID 51392293
2,2-dimethyl-N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]propanamide
CID 17195011
1-butyl-3-[4-[4-(morpholine-4-carbonyl)-2-pyridinyl]phenyl]urea
CID 74247537
N-[[4-(morpholine-4-carbonyl)phenyl]carbamothioyl]-2-phenylacetamide
CID 17194989
N,N-diethyl-4-(3-morpholin-4-ylpropylcarbamothioylamino)benzamide
CID 4968567
1-(3-ethoxypropyl)-3-[4-(2-morpholin-4-yl-2-oxoethyl)phenyl]thiourea
CID 43076539
4-[[2-[4-(morpholine-4-carbonyl)anilino]acetyl]amino]-N-propylbenzamide
CID 54831969
1-(4-butylphenyl)-3-(2-morpholin-4-ylethyl)thiourea
CID 2192072
1-[3-(N-ethyl-4-methylanilino)propyl]-3-[4-(piperidine-1-carbonyl)phenyl]thiourea
CID 100738747
1-butyl-3-(4-chloro-3-morpholin-4-ylsulfonylphenyl)thiourea
CID 8668652
N-[4-(morpholine-4-carbonyl)phenyl]propane-1-sulfonamide
CID 87027248
N-[[4-(pyrrolidine-1-carbonyl)phenyl]carbamothioyl]octanamide
CID 17196671

Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea?
The IUPAC name of 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea (CID 17283707) is 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea.
What is the SMILES notation for 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea?
The canonical SMILES for 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea is CCCCNC(=S)Nc1ccc(C(=O)N2CCOCC2)cc1.
What is the InChIKey of 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea?
The InChIKey is WEEWECJYOYWOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2S/c1-2-3-8-17-16(22)18-14-6-4-13(5-7-14)15(20)19-9-11-21-12-10-19/h4-7H,2-3,8-12H2,1H3,(H2,17,18,22).
What are the key properties of 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea?
1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea has a molecular weight of 321.45 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-[4-(morpholine-4-carbonyl)phenyl]thiourea is sourced from PubChem (CID 17283707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).