1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea

C22H30N4OS — CID 60606672

IUPAC1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1ccccc1CN1CCSCC1)c1ccccc1
InChIInChI=1S/C22H30N4OS/c1-25(20-9-3-2-4-10-20)13-7-12-23-22(27)24-21-11-6-5-8-19(21)18-26-14-16-28-17-15-26/h2-6,8-11H,7,12-18H2,1H3,(H2,23,24,27)
InChIKeyQFCSSBABPFDRBO-UHFFFAOYSA-N
MW398.58 g/mol
LogP3.88
Rot. Bonds8

About 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea

1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea (PubChem CID 60606672) has the molecular formula C22H30N4OS and a molecular weight of 398.58 g/mol. Its IUPAC name is 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
PubChem CID60606672
Molecular FormulaC22H30N4OS
Molecular Weight398.58 g/mol
Exact Mass398.21
IUPAC Name1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea
SMILESCN(CCCNC(=O)Nc1ccccc1CN1CCSCC1)c1ccccc1
InChIInChI=1S/C22H30N4OS/c1-25(20-9-3-2-4-10-20)13-7-12-23-22(27)24-21-11-6-5-8-19(21)18-26-14-16-28-17-15-26/h2-6,8-11H,7,12-18H2,1H3,(H2,23,24,27)
InChIKeyQFCSSBABPFDRBO-UHFFFAOYSA-N
XLogP3.88
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.58
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea?
The IUPAC name of 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea (CID 60606672) is 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea.
What is the SMILES notation for 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea?
The canonical SMILES for 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea is CN(CCCNC(=O)Nc1ccccc1CN1CCSCC1)c1ccccc1.
What is the InChIKey of 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea?
The InChIKey is QFCSSBABPFDRBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4OS/c1-25(20-9-3-2-4-10-20)13-7-12-23-22(27)24-21-11-6-5-8-19(21)18-26-14-16-28-17-15-26/h2-6,8-11H,7,12-18H2,1H3,(H2,23,24,27).
What are the key properties of 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea?
1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea has a molecular weight of 398.58 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(N-methylanilino)propyl]-3-[2-(thiomorpholin-4-ylmethyl)phenyl]urea is sourced from PubChem (CID 60606672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).