1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea

C13H20N4O2S — CID 8682715

IUPAC1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)CCN(C)C)cc1
InChIInChI=1S/C13H20N4O2S/c1-17(2)9-8-12(18)15-16-13(20)14-10-4-6-11(19-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)(H2,14,16,20)
InChIKeyUAAVZYZFWQYOJR-UHFFFAOYSA-N
MW296.40 g/mol
LogP0.96
Rot. Bonds5

About 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea

1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea (PubChem CID 8682715) has the molecular formula C13H20N4O2S and a molecular weight of 296.40 g/mol. Its IUPAC name is 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea.

Molecular Properties

Compound Name1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
PubChem CID8682715
Molecular FormulaC13H20N4O2S
Molecular Weight296.40 g/mol
Exact Mass296.13
IUPAC Name1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea
SMILESCOc1ccc(NC(=S)NNC(=O)CCN(C)C)cc1
InChIInChI=1S/C13H20N4O2S/c1-17(2)9-8-12(18)15-16-13(20)14-10-4-6-11(19-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)(H2,14,16,20)
InChIKeyUAAVZYZFWQYOJR-UHFFFAOYSA-N
XLogP0.96
TPSA65.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 50.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[3-[2-[(4-methoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropyl]-dimethylazanium
CID 8682714
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-propan-2-ylphenyl)thiourea
CID 8617463
1-(3-chloro-4-fluorophenyl)-3-[3-(dimethylamino)propanoylamino]thiourea
CID 8786836
1-(4-ethylphenyl)-3-[[2-(4-methoxyphenoxy)acetyl]amino]thiourea
CID 7988129
1-[[2-(4-ethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 3659337
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(4-nitrophenyl)thiourea
CID 8617564
2-[2-[2-[(4-fluorophenyl)carbamothioyl]hydrazinyl]-2-oxoethyl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 25104686
1-[[2-(4-methoxyanilino)acetyl]amino]-3-(3-methylphenyl)thiourea
CID 8617470
1-[[2-(2,4-dimethylphenoxy)acetyl]amino]-3-(4-methoxyphenyl)thiourea
CID 5157569
1-(4-ethoxyphenyl)-3-[[3-[2-[(4-ethoxyphenyl)carbamothioyl]hydrazinyl]-3-oxopropanoyl]amino]thiourea
CID 2831126
1-(4-ethoxyphenyl)-3-[(4-methoxybenzoyl)amino]thiourea
CID 5174149
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[[2-(4-methoxyphenyl)acetyl]amino]thiourea
CID 17375546

Frequently Asked Questions

What is the IUPAC name of 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea?
The IUPAC name of 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea (CID 8682715) is 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea.
What is the SMILES notation for 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea?
The canonical SMILES for 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea is COc1ccc(NC(=S)NNC(=O)CCN(C)C)cc1.
What is the InChIKey of 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea?
The InChIKey is UAAVZYZFWQYOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O2S/c1-17(2)9-8-12(18)15-16-13(20)14-10-4-6-11(19-3)7-5-10/h4-7H,8-9H2,1-3H3,(H,15,18)(H2,14,16,20).
What are the key properties of 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea?
1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea has a molecular weight of 296.40 g/mol, XLogP of 0.96, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(dimethylamino)propanoylamino]-3-(4-methoxyphenyl)thiourea is sourced from PubChem (CID 8682715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).