2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide

C14H20N2OS — CID 81306093

IUPAC2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NC(C)CC2CC2)c1
InChIInChI=1S/C14H20N2OS/c1-9(7-10-3-4-10)16-13-8-11(17-2)5-6-12(13)14(15)18/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,15,18)
InChIKeyJURXTSLVYKERIO-UHFFFAOYSA-N
MW264.39 g/mol
LogP2.93
Rot. Bonds6

About 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide

2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide (PubChem CID 81306093) has the molecular formula C14H20N2OS and a molecular weight of 264.39 g/mol. Its IUPAC name is 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide.

Molecular Properties

Compound Name2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
PubChem CID81306093
Molecular FormulaC14H20N2OS
Molecular Weight264.39 g/mol
Exact Mass264.13
IUPAC Name2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide
SMILESCOc1ccc(C(N)=S)c(NC(C)CC2CC2)c1
InChIInChI=1S/C14H20N2OS/c1-9(7-10-3-4-10)16-13-8-11(17-2)5-6-12(13)14(15)18/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,15,18)
InChIKeyJURXTSLVYKERIO-UHFFFAOYSA-N
XLogP2.93
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.39
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-2-(pentan-2-ylamino)benzenecarbothioamide
CID 81306230
4-methoxy-2-[1-(5-methylthiophen-2-yl)propan-2-ylamino]benzenecarbothioamide
CID 81297363
4-methoxy-2-(2-propan-2-yloxyethylamino)benzenecarbothioamide
CID 104761774
4-methoxy-2-(1-methoxypentan-2-ylamino)benzenecarbothioamide
CID 81306180
2-(2-cyclohexyloxyethylamino)-4-methoxybenzenecarbothioamide
CID 81297349
2-(2,2-dimethylhydrazinyl)-4-methoxybenzenecarbothioamide
CID 83016164
2-[(3,4-dimethylcyclohexyl)amino]-4-methoxybenzenecarbothioamide
CID 81306267
3-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzamide
CID 115928738
2-[(3-ethyl-2-methylcyclopentyl)amino]-4-methoxybenzenecarbothioamide
CID 81306521
4-methoxy-2-(pentylamino)benzenecarbothioamide
CID 81305642
2-bromo-6-(1-cyclopropylpropan-2-ylamino)benzenecarbothioamide
CID 114882446
2-[cyclopentylmethyl(methyl)amino]-4-methoxybenzenecarbothioamide
CID 81306773

Frequently Asked Questions

What is the IUPAC name of 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide?
The IUPAC name of 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide (CID 81306093) is 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide.
What is the SMILES notation for 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide?
The canonical SMILES for 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide is COc1ccc(C(N)=S)c(NC(C)CC2CC2)c1.
What is the InChIKey of 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide?
The InChIKey is JURXTSLVYKERIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2OS/c1-9(7-10-3-4-10)16-13-8-11(17-2)5-6-12(13)14(15)18/h5-6,8-10,16H,3-4,7H2,1-2H3,(H2,15,18).
What are the key properties of 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide?
2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide has a molecular weight of 264.39 g/mol, XLogP of 2.93, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-cyclopropylpropan-2-ylamino)-4-methoxybenzenecarbothioamide is sourced from PubChem (CID 81306093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).