4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide

C13H20N2OS — CID 55008853

IUPAC4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
SMILESCCN(c1ccc(C(N)=S)cc1)C(C)COC
InChIInChI=1S/C13H20N2OS/c1-4-15(10(2)9-16-3)12-7-5-11(6-8-12)13(14)17/h5-8,10H,4,9H2,1-3H3,(H2,14,17)
InChIKeyQJOKNPWNNJHUGG-UHFFFAOYSA-N
MW252.38 g/mol
LogP2.18
Rot. Bonds6

About 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide

4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide (PubChem CID 55008853) has the molecular formula C13H20N2OS and a molecular weight of 252.38 g/mol. Its IUPAC name is 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide.

Molecular Properties

Compound Name4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
PubChem CID55008853
Molecular FormulaC13H20N2OS
Molecular Weight252.38 g/mol
Exact Mass252.13
IUPAC Name4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
SMILESCCN(c1ccc(C(N)=S)cc1)C(C)COC
InChIInChI=1S/C13H20N2OS/c1-4-15(10(2)9-16-3)12-7-5-11(6-8-12)13(14)17/h5-8,10H,4,9H2,1-3H3,(H2,14,17)
InChIKeyQJOKNPWNNJHUGG-UHFFFAOYSA-N
XLogP2.18
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.38
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylbenzamide
CID 54946736
4-[propan-2-yl(propyl)amino]benzenecarbothioamide
CID 43269754
2-[ethyl(1-methoxypropan-2-yl)amino]-4-methylbenzenecarbothioamide
CID 62302115
4-[[ethyl(1-methoxypropan-2-yl)amino]methyl]-3-fluorobenzenecarbothioamide
CID 55011380
2-amino-4-[ethyl(1-methoxypropan-2-yl)amino]benzoic acid
CID 104500467
4-N-ethyl-4-N-(1-methoxypropan-2-yl)-2-propan-2-yloxybenzene-1,4-diamine
CID 83002388
4-(2-aminoethyl)-N-ethyl-N-(1-methoxypropan-2-yl)-3-methylaniline
CID 63785848
2-[2-methoxyethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide
CID 55005297
1-[4-[ethyl(1-methoxypropan-2-yl)amino]-2-hydroxyphenyl]ethanone
CID 79600850
5-carbamothioyl-N-(1-methoxypropan-2-yl)-N-methylpyridine-2-carboxamide
CID 63749552
4-[1-methoxypropan-2-yl(methyl)amino]pyridine-2-carbothioamide
CID 62927129
N-(4-carbamothioylphenyl)-2-ethyl-N-methylbutanamide
CID 62970484

Frequently Asked Questions

What is the IUPAC name of 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
The IUPAC name of 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide (CID 55008853) is 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide.
What is the SMILES notation for 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
The canonical SMILES for 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide is CCN(c1ccc(C(N)=S)cc1)C(C)COC.
What is the InChIKey of 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
The InChIKey is QJOKNPWNNJHUGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2OS/c1-4-15(10(2)9-16-3)12-7-5-11(6-8-12)13(14)17/h5-8,10H,4,9H2,1-3H3,(H2,14,17).
What are the key properties of 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide?
4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide has a molecular weight of 252.38 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[ethyl(1-methoxypropan-2-yl)amino]benzenecarbothioamide is sourced from PubChem (CID 55008853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).