N-pent-4-ynyl-3-sulfanylbenzamide

C12H13NOS — CID 106222521

IUPACN-pent-4-ynyl-3-sulfanylbenzamide
SMILESC#CCCCNC(=O)c1cccc(S)c1
InChIInChI=1S/C12H13NOS/c1-2-3-4-8-13-12(14)10-6-5-7-11(15)9-10/h1,5-7,9,15H,3-4,8H2,(H,13,14)
InChIKeyJWDHQRILLHCKHU-UHFFFAOYSA-N
MW219.31 g/mol
LogP2.12
Rot. Bonds4

About N-pent-4-ynyl-3-sulfanylbenzamide

N-pent-4-ynyl-3-sulfanylbenzamide (PubChem CID 106222521) has the molecular formula C12H13NOS and a molecular weight of 219.31 g/mol. Its IUPAC name is N-pent-4-ynyl-3-sulfanylbenzamide.

Molecular Properties

Compound NameN-pent-4-ynyl-3-sulfanylbenzamide
PubChem CID106222521
Molecular FormulaC12H13NOS
Molecular Weight219.31 g/mol
Exact Mass219.07
IUPAC NameN-pent-4-ynyl-3-sulfanylbenzamide
SMILESC#CCCCNC(=O)c1cccc(S)c1
InChIInChI=1S/C12H13NOS/c1-2-3-4-8-13-12(14)10-6-5-7-11(15)9-10/h1,5-7,9,15H,3-4,8H2,(H,13,14)
InChIKeyJWDHQRILLHCKHU-UHFFFAOYSA-N
XLogP2.12
TPSA29.10 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.31
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-decyl-3-sulfanylbenzamide
CID 107032454
3,4-dimethyl-N-pent-4-ynylbenzamide
CID 103708908
N-pent-4-ynylpyridine-3-carboxamide
CID 103709101
N-pent-4-ynyl-1,3-benzodioxole-5-carboxamide
CID 103708735
N-hex-5-ynyl-3-propan-2-yloxybenzamide
CID 114158546
3-chloro-4-iodo-N-pent-4-ynylbenzamide
CID 103737066
4-bromo-3-methyl-N-pent-4-ynylbenzamide
CID 103855215
3,4,5-trifluoro-N-pent-4-ynylbenzamide
CID 103708893
2,6-dimethyl-N-pent-4-ynylbenzamide
CID 103714373
2-(aminomethyl)-N-pent-4-ynylpyridine-4-carboxamide
CID 104860710
3-sulfanyl-N-[3-(triazol-1-yl)propyl]benzamide
CID 107034799
N-[2-(3,5-difluorophenyl)ethyl]-3-sulfanylbenzamide
CID 107028509

Frequently Asked Questions

What is the IUPAC name of N-pent-4-ynyl-3-sulfanylbenzamide?
The IUPAC name of N-pent-4-ynyl-3-sulfanylbenzamide (CID 106222521) is N-pent-4-ynyl-3-sulfanylbenzamide.
What is the SMILES notation for N-pent-4-ynyl-3-sulfanylbenzamide?
The canonical SMILES for N-pent-4-ynyl-3-sulfanylbenzamide is C#CCCCNC(=O)c1cccc(S)c1.
What is the InChIKey of N-pent-4-ynyl-3-sulfanylbenzamide?
The InChIKey is JWDHQRILLHCKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NOS/c1-2-3-4-8-13-12(14)10-6-5-7-11(15)9-10/h1,5-7,9,15H,3-4,8H2,(H,13,14).
What are the key properties of N-pent-4-ynyl-3-sulfanylbenzamide?
N-pent-4-ynyl-3-sulfanylbenzamide has a molecular weight of 219.31 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-pent-4-ynyl-3-sulfanylbenzamide is sourced from PubChem (CID 106222521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).