[(2-pentylsulfanylphenyl)methylideneamino]urea

C13H19N3OS — CID 168532031

IUPAC[(2-pentylsulfanylphenyl)methylideneamino]urea
SMILESCCCCCSc1ccccc1C=NNC(N)=O
InChIInChI=1S/C13H19N3OS/c1-2-3-6-9-18-12-8-5-4-7-11(12)10-15-16-13(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3,(H3,14,16,17)
InChIKeyZYVRZLAPPINTBI-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.97
Rot. Bonds7

About [(2-pentylsulfanylphenyl)methylideneamino]urea

[(2-pentylsulfanylphenyl)methylideneamino]urea (PubChem CID 168532031) has the molecular formula C13H19N3OS and a molecular weight of 265.38 g/mol. Its IUPAC name is [(2-pentylsulfanylphenyl)methylideneamino]urea.

Molecular Properties

Compound Name[(2-pentylsulfanylphenyl)methylideneamino]urea
PubChem CID168532031
Molecular FormulaC13H19N3OS
Molecular Weight265.38 g/mol
Exact Mass265.12
IUPAC Name[(2-pentylsulfanylphenyl)methylideneamino]urea
SMILESCCCCCSc1ccccc1C=NNC(N)=O
InChIInChI=1S/C13H19N3OS/c1-2-3-6-9-18-12-8-5-4-7-11(12)10-15-16-13(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3,(H3,14,16,17)
InChIKeyZYVRZLAPPINTBI-UHFFFAOYSA-N
XLogP2.97
TPSA67.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[[2-[(carbamoylhydrazinylidene)methyl]phenyl]methylideneamino]urea
CID 91157967
[(Z)-(2-hydroxyphenyl)methylideneamino]urea
CID 135741564
[[2-(butan-2-yloxymethyl)phenyl]methylideneamino]urea
CID 168532054
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
[[2-[3-(4-butan-2-ylphenoxy)propoxy]phenyl]methylideneamino]urea
CID 3572601
N-[(2-hydroxyphenyl)methylideneamino]octanamide
CID 3393777
N-[(2-hydroxyphenyl)methylideneamino]undecanamide
CID 5053269
N-[(E)-(2-hydroxyphenyl)methylideneamino]pentanamide
CID 135509646
N-[(2-methylphenyl)methylideneamino]undecanamide
CID 4136077
[(3-propylsulfanylphenyl)methylideneamino]urea
CID 168532022
[[2-[3-(dimethylamino)propoxy]phenyl]methylideneamino]urea
CID 168532584
2-tetracosylsulfanylphenol
CID 139712021

Frequently Asked Questions

What is the IUPAC name of [(2-pentylsulfanylphenyl)methylideneamino]urea?
The IUPAC name of [(2-pentylsulfanylphenyl)methylideneamino]urea (CID 168532031) is [(2-pentylsulfanylphenyl)methylideneamino]urea.
What is the SMILES notation for [(2-pentylsulfanylphenyl)methylideneamino]urea?
The canonical SMILES for [(2-pentylsulfanylphenyl)methylideneamino]urea is CCCCCSc1ccccc1C=NNC(N)=O.
What is the InChIKey of [(2-pentylsulfanylphenyl)methylideneamino]urea?
The InChIKey is ZYVRZLAPPINTBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3OS/c1-2-3-6-9-18-12-8-5-4-7-11(12)10-15-16-13(14)17/h4-5,7-8,10H,2-3,6,9H2,1H3,(H3,14,16,17).
What are the key properties of [(2-pentylsulfanylphenyl)methylideneamino]urea?
[(2-pentylsulfanylphenyl)methylideneamino]urea has a molecular weight of 265.38 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2-pentylsulfanylphenyl)methylideneamino]urea is sourced from PubChem (CID 168532031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).