4-butoxy-N,N-dimethylbenzenecarbothioamide

C13H19NOS — CID 175413654

IUPAC4-butoxy-N,N-dimethylbenzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)N(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-4-5-10-15-12-8-6-11(7-9-12)13(16)14(2)3/h6-9H,4-5,10H2,1-3H3
InChIKeyLKLIAFFPVMHBDV-UHFFFAOYSA-N
MW237.37 g/mol
LogP3.10
Rot. Bonds5

About 4-butoxy-N,N-dimethylbenzenecarbothioamide

4-butoxy-N,N-dimethylbenzenecarbothioamide (PubChem CID 175413654) has the molecular formula C13H19NOS and a molecular weight of 237.37 g/mol. Its IUPAC name is 4-butoxy-N,N-dimethylbenzenecarbothioamide.

Molecular Properties

Compound Name4-butoxy-N,N-dimethylbenzenecarbothioamide
PubChem CID175413654
Molecular FormulaC13H19NOS
Molecular Weight237.37 g/mol
Exact Mass237.12
IUPAC Name4-butoxy-N,N-dimethylbenzenecarbothioamide
SMILESCCCCOc1ccc(C(=S)N(C)C)cc1
InChIInChI=1S/C13H19NOS/c1-4-5-10-15-12-8-6-11(7-9-12)13(16)14(2)3/h6-9H,4-5,10H2,1-3H3
InChIKeyLKLIAFFPVMHBDV-UHFFFAOYSA-N
XLogP3.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.37
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-octoxy-4-[1,2,2-tris(4-octoxyphenyl)ethenyl]benzene
CID 177402609
1,4-dipentoxybenzene
CID 18314717
4-(3-pentoxypropoxy)benzenecarbothioamide
CID 43291486
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
N-[1-(4-butoxyphenyl)ethylidene]hydroxylamine
CID 74865969
4-[2-[methyl(propyl)amino]ethoxy]benzenecarbothioamide
CID 43290676
4-butoxy-N-(4-methylphenyl)benzenecarbothioamide
CID 71385630
4-butoxy-N-(4-methoxyphenyl)benzenecarbothioamide
CID 71385643
butyl-[2-[4-[2-[butyl(dithiocarboxy)amino]ethoxy]phenoxy]ethyl]carbamodithioic acid
CID 102350729
1,6-bis(4-dodecoxyphenyl)hexane-1,3,4,6-tetrone
CID 71405251
1-butoxy-4-(4,4,4-trichlorobut-1-en-2-yl)benzene
CID 71373306

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N,N-dimethylbenzenecarbothioamide?
The IUPAC name of 4-butoxy-N,N-dimethylbenzenecarbothioamide (CID 175413654) is 4-butoxy-N,N-dimethylbenzenecarbothioamide.
What is the SMILES notation for 4-butoxy-N,N-dimethylbenzenecarbothioamide?
The canonical SMILES for 4-butoxy-N,N-dimethylbenzenecarbothioamide is CCCCOc1ccc(C(=S)N(C)C)cc1.
What is the InChIKey of 4-butoxy-N,N-dimethylbenzenecarbothioamide?
The InChIKey is LKLIAFFPVMHBDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NOS/c1-4-5-10-15-12-8-6-11(7-9-12)13(16)14(2)3/h6-9H,4-5,10H2,1-3H3.
What are the key properties of 4-butoxy-N,N-dimethylbenzenecarbothioamide?
4-butoxy-N,N-dimethylbenzenecarbothioamide has a molecular weight of 237.37 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N,N-dimethylbenzenecarbothioamide is sourced from PubChem (CID 175413654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).