1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea

C14H19N5OS2 — CID 122132063

IUPAC1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
SMILESCn1cc(CCC(=O)NNC(=S)NCCc2cccs2)cn1
InChIInChI=1S/C14H19N5OS2/c1-19-10-11(9-16-19)4-5-13(20)17-18-14(21)15-7-6-12-3-2-8-22-12/h2-3,8-10H,4-7H2,1H3,(H,17,20)(H2,15,18,21)
InChIKeyTZBGOAPTUWXRKV-UHFFFAOYSA-N
MW337.47 g/mol
LogP1.15
Rot. Bonds6

About 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea

1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea (PubChem CID 122132063) has the molecular formula C14H19N5OS2 and a molecular weight of 337.47 g/mol. Its IUPAC name is 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea.

Molecular Properties

Compound Name1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
PubChem CID122132063
Molecular FormulaC14H19N5OS2
Molecular Weight337.47 g/mol
Exact Mass337.10
IUPAC Name1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea
SMILESCn1cc(CCC(=O)NNC(=S)NCCc2cccs2)cn1
InChIInChI=1S/C14H19N5OS2/c1-19-10-11(9-16-19)4-5-13(20)17-18-14(21)15-7-6-12-3-2-8-22-12/h2-3,8-10H,4-7H2,1H3,(H,17,20)(H2,15,18,21)
InChIKeyTZBGOAPTUWXRKV-UHFFFAOYSA-N
XLogP1.15
TPSA70.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.47
LogP ≤ 51.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-pyridin-2-ylpropanoylamino)-3-(2-thiophen-2-ylethyl)thiourea
CID 122132070
1-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111066876
N-[(1-methylpyrazol-4-yl)methyl]-2-thiophen-2-ylacetamide
CID 35524940
N-[2-(1-methylpyrazol-4-yl)ethyl]-4-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 51084810
1-ethyl-3-[2-(1-methylpyrazol-4-yl)ethyl]-2-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111349001
1-benzyl-3-(4-thiophen-2-ylbutanoylamino)thiourea
CID 26837309
N-[2-(1-methylpyrazol-4-yl)ethyl]-1-thiophen-2-ylpropan-2-amine
CID 103778177
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-4-thiophen-2-ylbutanamide
CID 134037051
1-[2-(1-methylpyrazol-4-yl)ethyl]-3-(1-thiophen-2-ylethyl)urea
CID 51083632
3-(1-methylpyrazol-4-yl)-1-[2-(2-thiophen-2-ylethyl)piperidin-1-yl]propan-1-one
CID 70733559
(2S,3S)-2-(1-methylpyrazol-4-yl)-N-(2-thiophen-2-ylethyl)oxolane-3-carboxamide
CID 129003529

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
The IUPAC name of 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea (CID 122132063) is 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea.
What is the SMILES notation for 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
The canonical SMILES for 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea is Cn1cc(CCC(=O)NNC(=S)NCCc2cccs2)cn1.
What is the InChIKey of 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
The InChIKey is TZBGOAPTUWXRKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N5OS2/c1-19-10-11(9-16-19)4-5-13(20)17-18-14(21)15-7-6-12-3-2-8-22-12/h2-3,8-10H,4-7H2,1H3,(H,17,20)(H2,15,18,21).
What are the key properties of 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea?
1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea has a molecular weight of 337.47 g/mol, XLogP of 1.15, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-methylpyrazol-4-yl)propanoylamino]-3-(2-thiophen-2-ylethyl)thiourea is sourced from PubChem (CID 122132063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).