3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

C12H22N4OS — CID 19456213

IUPAC3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCOCCCNC(=S)N(C)Cc1ccn(C)n1
InChIInChI=1S/C12H22N4OS/c1-4-17-9-5-7-13-12(18)15(2)10-11-6-8-16(3)14-11/h6,8H,4-5,7,9-10H2,1-3H3,(H,13,18)
InChIKeyZLZBDXPGJQVYCR-UHFFFAOYSA-N
MW270.40 g/mol
LogP1.15
Rot. Bonds7

About 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea

3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (PubChem CID 19456213) has the molecular formula C12H22N4OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.

Molecular Properties

Compound Name3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
PubChem CID19456213
Molecular FormulaC12H22N4OS
Molecular Weight270.40 g/mol
Exact Mass270.15
IUPAC Name3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
SMILESCCOCCCNC(=S)N(C)Cc1ccn(C)n1
InChIInChI=1S/C12H22N4OS/c1-4-17-9-5-7-13-12(18)15(2)10-11-6-8-16(3)14-11/h6,8H,4-5,7,9-10H2,1-3H3,(H,13,18)
InChIKeyZLZBDXPGJQVYCR-UHFFFAOYSA-N
XLogP1.15
TPSA42.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-ethoxyphenyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456212
1-[(5-chlorothiophen-2-yl)methyl]-3-(3-ethoxypropyl)-1-methylthiourea
CID 113218506
1-methyl-1-[(1-methylpyrazol-3-yl)methyl]-3-(oxolan-2-ylmethyl)thiourea
CID 19456198
1-[(1,5-dimethylpyrazol-3-yl)methyl]-3-(3-ethoxypropyl)thiourea
CID 19333396
3-(3-ethoxypropyl)-1-methyl-1-pyridin-3-ylthiourea
CID 116508775
1-amino-2-(3-ethoxypropyl)-3-[2-(1-methylpyrazol-3-yl)ethyl]guanidine
CID 106106954
3-(butoxymethyl)-1-methylpyrazole
CID 122170488
1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
CID 116507368
3-[1-[(4-fluorophenyl)methyl]pyrazol-4-yl]-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456256
4-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]-4-oxobutanoic acid
CID 19620319
3-(3-ethoxypropyl)-1-(3-fluorophenyl)-1-methylthiourea
CID 115701705
2-[methyl-[(1-methylpyrazol-3-yl)methyl]amino]ethanethioamide
CID 82866933

Frequently Asked Questions

What is the IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The IUPAC name of 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea (CID 19456213) is 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea.
What is the SMILES notation for 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The canonical SMILES for 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is CCOCCCNC(=S)N(C)Cc1ccn(C)n1.
What is the InChIKey of 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
The InChIKey is ZLZBDXPGJQVYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4OS/c1-4-17-9-5-7-13-12(18)15(2)10-11-6-8-16(3)14-11/h6,8H,4-5,7,9-10H2,1-3H3,(H,13,18).
What are the key properties of 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea?
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea has a molecular weight of 270.40 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea is sourced from PubChem (CID 19456213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).