1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

C22H37N5OS — CID 86796852

IUPAC1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCC(CCN1CCN(C)CC1)NC(=O)Nc1ccc(CCN2CCSCC2)cc1
InChIInChI=1S/C22H37N5OS/c1-19(7-9-26-13-11-25(2)12-14-26)23-22(28)24-21-5-3-20(4-6-21)8-10-27-15-17-29-18-16-27/h3-6,19H,7-18H2,1-2H3,(H2,23,24,28)
InChIKeyZAOXGROPQOBMIB-UHFFFAOYSA-N
MW419.64 g/mol
LogP2.43
Rot. Bonds8

About 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea

1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (PubChem CID 86796852) has the molecular formula C22H37N5OS and a molecular weight of 419.64 g/mol. Its IUPAC name is 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
PubChem CID86796852
Molecular FormulaC22H37N5OS
Molecular Weight419.64 g/mol
Exact Mass419.27
IUPAC Name1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
SMILESCC(CCN1CCN(C)CC1)NC(=O)Nc1ccc(CCN2CCSCC2)cc1
InChIInChI=1S/C22H37N5OS/c1-19(7-9-26-13-11-25(2)12-14-26)23-22(28)24-21-5-3-20(4-6-21)8-10-27-15-17-29-18-16-27/h3-6,19H,7-18H2,1-2H3,(H2,23,24,28)
InChIKeyZAOXGROPQOBMIB-UHFFFAOYSA-N
XLogP2.43
TPSA50.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.64
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea with MolForge

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Related Compounds

1-[(2R)-4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 99785617
1-[(2R)-1-methoxypropan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 95304132
1-[1-(4-chlorophenyl)ethyl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606653
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(pyrrolidine-1-carbonyl)phenyl]urea
CID 86796846
3-amino-2-methyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]butanamide;dihydrochloride
CID 120503508
1-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-3-[4-(4-methylpiperazin-1-yl)phenyl]urea
CID 51945508
4-bromo-5-propan-2-yl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]-1H-pyrazole-3-carboxamide
CID 56565687
3-amino-2-methyl-3-phenyl-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]propanamide;dihydrochloride
CID 119869844
N-[1-oxo-1-[4-(2-thiomorpholin-4-ylethyl)anilino]propan-2-yl]furan-2-carboxamide
CID 49058408
(3R)-3-hydroxy-N-[4-(2-thiomorpholin-4-ylethyl)phenyl]piperidine-1-carboxamide
CID 95286627
1-(cyclohexylmethyl)-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea
CID 60606675
N-[4-[2-(4-methylpiperazin-1-yl)ethyl]phenyl]hydroxylamine
CID 143042806

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The IUPAC name of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea (CID 86796852) is 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The canonical SMILES for 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is CC(CCN1CCN(C)CC1)NC(=O)Nc1ccc(CCN2CCSCC2)cc1.
What is the InChIKey of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
The InChIKey is ZAOXGROPQOBMIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N5OS/c1-19(7-9-26-13-11-25(2)12-14-26)23-22(28)24-21-5-3-20(4-6-21)8-10-27-15-17-29-18-16-27/h3-6,19H,7-18H2,1-2H3,(H2,23,24,28).
What are the key properties of 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea?
1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea has a molecular weight of 419.64 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methylpiperazin-1-yl)butan-2-yl]-3-[4-(2-thiomorpholin-4-ylethyl)phenyl]urea is sourced from PubChem (CID 86796852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).