1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea

C15H18N4OS2 — CID 122132070

IUPAC1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea
SMILESO=C(CCc1ccccn1)NNC(=S)NCCc1cccs1
InChIInChI=1S/C15H18N4OS2/c20-14(7-6-12-4-1-2-9-16-12)18-19-15(21)17-10-8-13-5-3-11-22-13/h1-5,9,11H,6-8,10H2,(H,18,20)(H2,17,19,21)
InChIKeyZPDMDFDNQKESOQ-UHFFFAOYSA-N
MW334.47 g/mol
LogP1.81
Rot. Bonds6

About 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea

1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 122132070) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID122132070
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea
SMILESO=C(CCc1ccccn1)NNC(=S)NCCc1cccs1
InChIInChI=1S/C15H18N4OS2/c20-14(7-6-12-4-1-2-9-16-12)18-19-15(21)17-10-8-13-5-3-11-22-13/h1-5,9,11H,6-8,10H2,(H,18,20)(H2,17,19,21)
InChIKeyZPDMDFDNQKESOQ-UHFFFAOYSA-N
XLogP1.81
TPSA66.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 51.81
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

1-[3-(3,4-difluorophenyl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
CID 86979977
1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
CID 122132063
3-(1,3-thiazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 47080825
N-(3-pyridin-2-ylpropyl)-2-thiophen-2-ylacetamide
CID 110660977
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
CID 26837309
1-(pyridin-2-ylmethyl)-3-(thiophen-2-ylmethyl)urea
CID 47125825
3-(2-pyridin-4-yl-1,3-thiazol-4-yl)-N-(2-thiophen-2-ylethyl)propanamide
CID 110675529
N-[2-(ethylamino)ethyl]-3-pyridin-2-ylpropanamide
CID 81479078
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
N'-(3-thiophen-2-ylpropanoyl)benzohydrazide
CID 30859496
N-methyl-3-pyridin-2-ylpropanamide
CID 14093010
2-hydroxy-N-(2-thiophen-2-ylethyl)acetamide
CID 13454159

Frequently Asked Questions

What is the IUPAC name of 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea (CID 122132070) is 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea is O=C(CCc1ccccn1)NNC(=S)NCCc1cccs1.
What is the InChIKey of 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is ZPDMDFDNQKESOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c20-14(7-6-12-4-1-2-9-16-12)18-19-15(21)17-10-8-13-5-3-11-22-13/h1-5,9,11H,6-8,10H2,(H,18,20)(H2,17,19,21).
What are the key properties of 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea?
1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 334.47 g/mol, XLogP of 1.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 122132070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).