1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea

C12H26N2OS — CID 116507368

IUPAC1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
SMILESCCOCCCNC(=S)N(CC)C(C)CC
InChIInChI=1S/C12H26N2OS/c1-5-11(4)14(6-2)12(16)13-9-8-10-15-7-3/h11H,5-10H2,1-4H3,(H,13,16)
InChIKeyJDFNFSWSJCNRTN-UHFFFAOYSA-N
MW246.42 g/mol
LogP2.41
Rot. Bonds8

About 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea

1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea (PubChem CID 116507368) has the molecular formula C12H26N2OS and a molecular weight of 246.42 g/mol. Its IUPAC name is 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea.

Molecular Properties

Compound Name1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
PubChem CID116507368
Molecular FormulaC12H26N2OS
Molecular Weight246.42 g/mol
Exact Mass246.18
IUPAC Name1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea
SMILESCCOCCCNC(=S)N(CC)C(C)CC
InChIInChI=1S/C12H26N2OS/c1-5-11(4)14(6-2)12(16)13-9-8-10-15-7-3/h11H,5-10H2,1-4H3,(H,13,16)
InChIKeyJDFNFSWSJCNRTN-UHFFFAOYSA-N
XLogP2.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.42
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

1-(3-ethoxypropyl)-3-pentan-2-ylthiourea
CID 115570086
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
N-(3-ethoxypropyl)-2-methylbutanamide
CID 88934597
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164
1-ethyl-1-propan-2-yl-3-propylthiourea
CID 116507324
1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea
CID 113227846
1-(2-ethoxyethyl)-1-ethyl-3-propylthiourea
CID 115618052
3-(3-ethoxypropyl)-1-methyl-1-(oxan-4-yl)thiourea
CID 115669232
3-(3-ethoxypropyl)-1-methyl-1-[(1-methylpyrazol-3-yl)methyl]thiourea
CID 19456213
1,3-diethyl-1-(1-methoxypropan-2-yl)thiourea
CID 116507879
N-(3-ethoxypropyl)-2-methoxypropanamide
CID 115588519

Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea?
The IUPAC name of 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea (CID 116507368) is 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea.
What is the SMILES notation for 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea?
The canonical SMILES for 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea is CCOCCCNC(=S)N(CC)C(C)CC.
What is the InChIKey of 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea?
The InChIKey is JDFNFSWSJCNRTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2OS/c1-5-11(4)14(6-2)12(16)13-9-8-10-15-7-3/h11H,5-10H2,1-4H3,(H,13,16).
What are the key properties of 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea?
1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea has a molecular weight of 246.42 g/mol, XLogP of 2.41, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-(3-ethoxypropyl)-1-ethylthiourea is sourced from PubChem (CID 116507368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).