1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea

C20H33N5OS — CID 43076858

IUPAC1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
SMILESCC(CNC(=S)NCCN1CCOCC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H33N5OS/c1-18(17-22-20(27)21-7-8-23-13-15-26-16-14-23)24-9-11-25(12-10-24)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3,(H2,21,22,27)
InChIKeyVYPLTOREBAKHJD-UHFFFAOYSA-N
MW391.59 g/mol
LogP0.99
Rot. Bonds7

About 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea

1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea (PubChem CID 43076858) has the molecular formula C20H33N5OS and a molecular weight of 391.59 g/mol. Its IUPAC name is 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea.

Molecular Properties

Compound Name1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
PubChem CID43076858
Molecular FormulaC20H33N5OS
Molecular Weight391.59 g/mol
Exact Mass391.24
IUPAC Name1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
SMILESCC(CNC(=S)NCCN1CCOCC1)N1CCN(c2ccccc2)CC1
InChIInChI=1S/C20H33N5OS/c1-18(17-22-20(27)21-7-8-23-13-15-26-16-14-23)24-9-11-25(12-10-24)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3,(H2,21,22,27)
InChIKeyVYPLTOREBAKHJD-UHFFFAOYSA-N
XLogP0.99
TPSA43.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.59
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylsulfanylpropyl)-3-[(2R)-2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 51881947
N'-(2-morpholin-4-ylethyl)-N-[2-(4-phenylpiperazin-1-yl)ethyl]oxamide
CID 29344676
1-(3-morpholin-4-ylpropyl)-2-[2-(4-phenylpiperazin-1-yl)propyl]guanidine
CID 111061757
1-(3,5-dichlorophenyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea
CID 55685131
N-(2-morpholin-4-ylethyl)-N'-[(2S)-2-(4-phenylpiperazin-1-yl)-2-pyridin-3-ylethyl]oxamide
CID 27564085
N-(2-morpholin-4-ylethyl)-N'-[(1S,2R)-1-(4-phenylpiperazin-1-yl)-1-thiophen-2-ylpropan-2-yl]oxamide
CID 28821063
1-benzhydryl-3-(2-morpholin-4-ylethyl)thiourea
CID 1252297
4-[(2R)-2-(4-phenyl-1,4-diazepan-1-yl)propyl]morpholine
CID 129398102
1-(2-hydroxyethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]urea
CID 110894090
3-(2-morpholin-4-ylethyl)-1-phenyl-1-propan-2-ylthiourea
CID 5173804
1-(2-morpholin-4-ylethyl)-3-[(Z)-1-phenylethylideneamino]thiourea
CID 7934135
N-[2-(4-phenylpiperazin-1-yl)ethyl]oxane-4-carboxamide
CID 51077897

Frequently Asked Questions

What is the IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The IUPAC name of 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea (CID 43076858) is 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea.
What is the SMILES notation for 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The canonical SMILES for 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea is CC(CNC(=S)NCCN1CCOCC1)N1CCN(c2ccccc2)CC1.
What is the InChIKey of 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
The InChIKey is VYPLTOREBAKHJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N5OS/c1-18(17-22-20(27)21-7-8-23-13-15-26-16-14-23)24-9-11-25(12-10-24)19-5-3-2-4-6-19/h2-6,18H,7-17H2,1H3,(H2,21,22,27).
What are the key properties of 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea?
1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea has a molecular weight of 391.59 g/mol, XLogP of 0.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-morpholin-4-ylethyl)-3-[2-(4-phenylpiperazin-1-yl)propyl]thiourea is sourced from PubChem (CID 43076858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).