1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea

C18H25N3O2S — CID 95330552

IUPAC1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
SMILESCC(C#N)CSc1ccccc1NC(=O)NCCCOCC1CC1
InChIInChI=1S/C18H25N3O2S/c1-14(11-19)13-24-17-6-3-2-5-16(17)21-18(22)20-9-4-10-23-12-15-7-8-15/h2-3,5-6,14-15H,4,7-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyMGQOWBDBRIDIEF-UHFFFAOYSA-N
MW347.48 g/mol
LogP3.88
Rot. Bonds10

About 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea

1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea (PubChem CID 95330552) has the molecular formula C18H25N3O2S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea.

Molecular Properties

Compound Name1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
PubChem CID95330552
Molecular FormulaC18H25N3O2S
Molecular Weight347.48 g/mol
Exact Mass347.17
IUPAC Name1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea
SMILESCC(C#N)CSc1ccccc1NC(=O)NCCCOCC1CC1
InChIInChI=1S/C18H25N3O2S/c1-14(11-19)13-24-17-6-3-2-5-16(17)21-18(22)20-9-4-10-23-12-15-7-8-15/h2-3,5-6,14-15H,4,7-10,12-13H2,1H3,(H2,20,21,22)
InChIKeyMGQOWBDBRIDIEF-UHFFFAOYSA-N
XLogP3.88
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
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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Related Compounds

(2S)-2-amino-N-[3-(cyclopropylmethoxy)propyl]-2-phenylacetamide
CID 93093422
N-(butylcarbamoyl)-2-[2-[(2S)-2-cyanopropyl]sulfanylanilino]acetamide
CID 95317062
1-[3-(cyclopropylmethoxy)propyl]-3-(2,6-dimethylphenyl)urea
CID 47133545
methyl 3-[3-(cyclopropylmethoxy)propylcarbamoylamino]-4-fluorobenzoate
CID 86994017
1-[3-(cyclopropylmethoxy)propyl]-3-[2-(morpholine-4-carbonyl)phenyl]urea
CID 55698561
N-[2-(2-cyanopropylsulfanyl)phenyl]-2-(1-hydroxycyclopentyl)acetamide
CID 111538250
3-amino-2-methyl-N-[3-(oxan-4-ylmethoxy)propyl]-3-phenylpropanamide;hydrochloride
CID 119800003
1-[2-[(2S)-2-cyanopropyl]sulfanylphenyl]-3-[(2R)-1-(furan-2-yl)propan-2-yl]urea
CID 95308178
1-[3-(cyclopropylmethoxy)propyl]-3-(3,4-dichlorophenyl)urea
CID 17466807
N-[3-(cyclopropylmethoxy)propyl]-2-methoxypropanamide
CID 115588529
2-amino-N-[3-(cyclopropylmethoxy)propyl]-2-(4-methylphenyl)acetamide
CID 106151199
3-(cyclopropylmethoxy)-N-(1-phenylethyl)propan-1-amine
CID 43183021

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The IUPAC name of 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea (CID 95330552) is 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea.
What is the SMILES notation for 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The canonical SMILES for 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea is CC(C#N)CSc1ccccc1NC(=O)NCCCOCC1CC1.
What is the InChIKey of 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
The InChIKey is MGQOWBDBRIDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O2S/c1-14(11-19)13-24-17-6-3-2-5-16(17)21-18(22)20-9-4-10-23-12-15-7-8-15/h2-3,5-6,14-15H,4,7-10,12-13H2,1H3,(H2,20,21,22).
What are the key properties of 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea?
1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea has a molecular weight of 347.48 g/mol, XLogP of 3.88, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2R)-2-cyanopropyl]sulfanylphenyl]-3-[3-(cyclopropylmethoxy)propyl]urea is sourced from PubChem (CID 95330552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).