N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide

C14H17N3OS — CID 146247114

IUPACN-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide
SMILESCCCn1cncc1CSc1ccc(NC=O)cc1
InChIInChI=1S/C14H17N3OS/c1-2-7-17-10-15-8-13(17)9-19-14-5-3-12(4-6-14)16-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H,16,18)
InChIKeyRNLOLDUIUIPVDQ-UHFFFAOYSA-N
MW275.38 g/mol
LogP3.15
Rot. Bonds7

About N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide

N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide (PubChem CID 146247114) has the molecular formula C14H17N3OS and a molecular weight of 275.38 g/mol. Its IUPAC name is N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide.

Molecular Properties

Compound NameN-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide
PubChem CID146247114
Molecular FormulaC14H17N3OS
Molecular Weight275.38 g/mol
Exact Mass275.11
IUPAC NameN-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide
SMILESCCCn1cncc1CSc1ccc(NC=O)cc1
InChIInChI=1S/C14H17N3OS/c1-2-7-17-10-15-8-13(17)9-19-14-5-3-12(4-6-14)16-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H,16,18)
InChIKeyRNLOLDUIUIPVDQ-UHFFFAOYSA-N
XLogP3.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.38
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]ethanone
CID 66154590
2-fluoro-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79141562
(E)-3-[3-(4-methoxyphenyl)phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924592
2-[(3-propylimidazol-4-yl)methylsulfanyl]phenol
CID 66153230
4-chloro-3-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79133368
N-[(3-propylimidazol-4-yl)methyl]-4-(trifluoromethylsulfanyl)aniline
CID 66129543
(E)-3-[5-(4-butoxyphenyl)-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247137
3-methoxy-4-[(3-propylimidazol-4-yl)methylsulfanyl]aniline
CID 79830262
(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246996
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246908
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247111
N-methyl-4-[(3-propylimidazol-4-yl)methylsulfinyl]aniline
CID 138665669

Frequently Asked Questions

What is the IUPAC name of N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide?
The IUPAC name of N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide (CID 146247114) is N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide.
What is the SMILES notation for N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide?
The canonical SMILES for N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide is CCCn1cncc1CSc1ccc(NC=O)cc1.
What is the InChIKey of N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide?
The InChIKey is RNLOLDUIUIPVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3OS/c1-2-7-17-10-15-8-13(17)9-19-14-5-3-12(4-6-14)16-11-18/h3-6,8,10-11H,2,7,9H2,1H3,(H,16,18).
What are the key properties of N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide?
N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide has a molecular weight of 275.38 g/mol, XLogP of 3.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]formamide is sourced from PubChem (CID 146247114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).