1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea

C13H19N3O3S2 — CID 9086746

IUPAC1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C13H19N3O3S2/c1-9(17)10-5-6-11(21-10)12(18)15-16(2)13(20)14-7-4-8-19-3/h5-6H,4,7-8H2,1-3H3,(H,14,20)(H,15,18)
InChIKeyXDRVENHNODVERB-UHFFFAOYSA-N
MW329.45 g/mol
LogP1.44
Rot. Bonds6

About 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea

1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea (PubChem CID 9086746) has the molecular formula C13H19N3O3S2 and a molecular weight of 329.45 g/mol. Its IUPAC name is 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea.

Molecular Properties

Compound Name1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
PubChem CID9086746
Molecular FormulaC13H19N3O3S2
Molecular Weight329.45 g/mol
Exact Mass329.09
IUPAC Name1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea
SMILESCOCCCNC(=S)N(C)NC(=O)c1ccc(C(C)=O)s1
InChIInChI=1S/C13H19N3O3S2/c1-9(17)10-5-6-11(21-10)12(18)15-16(2)13(20)14-7-4-8-19-3/h5-6H,4,7-8H2,1-3H3,(H,14,20)(H,15,18)
InChIKeyXDRVENHNODVERB-UHFFFAOYSA-N
XLogP1.44
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.45
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(1-benzofuran-2-carbonylamino)-3-(3-methoxypropyl)-1-methylthiourea
CID 9329159
1-[[2-(4-fluorophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9330446
3-(3-methoxypropyl)-1-methyl-1-[[2-(2-oxopyrrolidin-1-yl)benzoyl]amino]thiourea
CID 9365794
1-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329125
3,4-dichloro-N-[2-[2-(3-methoxypropylcarbamothioyl)-2-methylhydrazinyl]-2-oxoethyl]benzamide
CID 9329121
3-(3-methoxypropyl)-1-methyl-1-[(5-methyl-3-phenyl-1,2-oxazole-4-carbonyl)amino]thiourea
CID 9329210
1-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9329015
1-[[2-[(Z)-1-(1,3-benzodioxol-5-yl)ethylideneamino]oxyacetyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9365801
3-(3-methoxypropyl)-1-methyl-1-[(1-methylsulfonyl-2,3-dihydroindole-5-carbonyl)amino]thiourea
CID 9365663
1-(4-hydroxyphenyl)-3-(3-methoxypropyl)-1-methylthiourea
CID 3940621
1-[[4-(benzotriazol-1-ylmethyl)benzoyl]amino]-3-(3-methoxypropyl)-1-methylthiourea
CID 9086734
3-(3-methoxypropyl)-1-methyl-1-[[2-(4-oxo-2,3-dihydro-1,5-benzoxazepin-5-yl)acetyl]amino]thiourea
CID 9365504

Frequently Asked Questions

What is the IUPAC name of 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea?
The IUPAC name of 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea (CID 9086746) is 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea.
What is the SMILES notation for 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea?
The canonical SMILES for 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea is COCCCNC(=S)N(C)NC(=O)c1ccc(C(C)=O)s1.
What is the InChIKey of 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea?
The InChIKey is XDRVENHNODVERB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3S2/c1-9(17)10-5-6-11(21-10)12(18)15-16(2)13(20)14-7-4-8-19-3/h5-6H,4,7-8H2,1-3H3,(H,14,20)(H,15,18).
What are the key properties of 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea?
1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea has a molecular weight of 329.45 g/mol, XLogP of 1.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-acetylthiophene-2-carbonyl)amino]-3-(3-methoxypropyl)-1-methylthiourea is sourced from PubChem (CID 9086746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).