1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea

C12H27N3OS — CID 113227846

IUPAC1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NC(C)CCN(C)C
InChIInChI=1S/C12H27N3OS/c1-5-16-10-6-8-13-12(17)14-11(2)7-9-15(3)4/h11H,5-10H2,1-4H3,(H2,13,14,17)
InChIKeyHNLMOWHAJAODGV-UHFFFAOYSA-N
MW261.43 g/mol
LogP1.22
Rot. Bonds9

About 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea

1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea (PubChem CID 113227846) has the molecular formula C12H27N3OS and a molecular weight of 261.43 g/mol. Its IUPAC name is 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea.

Molecular Properties

Compound Name1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea
PubChem CID113227846
Molecular FormulaC12H27N3OS
Molecular Weight261.43 g/mol
Exact Mass261.19
IUPAC Name1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea
SMILESCCOCCCNC(=S)NC(C)CCN(C)C
InChIInChI=1S/C12H27N3OS/c1-5-16-10-6-8-13-12(17)14-11(2)7-9-15(3)4/h11H,5-10H2,1-4H3,(H2,13,14,17)
InChIKeyHNLMOWHAJAODGV-UHFFFAOYSA-N
XLogP1.22
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-(1-methylsulfinylpropan-2-yl)thiourea
CID 116510199
1-(3-ethoxypropyl)-3-[2-[ethyl(methyl)amino]ethyl]thiourea
CID 115595164
N-[3-(dimethylamino)propyl]-N'-(3-ethoxypropyl)oxamide
CID 108505282
1-(3-ethoxypropyl)-3-pentylthiourea
CID 115570291
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
1-(2,2-difluoroethyl)-3-(3-ethoxypropyl)thiourea
CID 115667333
1-tert-butyl-3-(3-ethoxypropyl)thiourea
CID 43384731
1-(3-ethoxypropyl)-3-[1-(oxolan-2-yl)ethyl]thiourea
CID 113221814
1-butyl-3-heptan-2-ylthiourea
CID 19650957
1-[1-(2-chlorophenyl)ethyl]-3-(3-ethoxypropyl)thiourea
CID 115570564
1-cyclopropyl-3-[4-(dimethylamino)butan-2-yl]thiourea
CID 115596154

Frequently Asked Questions

What is the IUPAC name of 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea?
The IUPAC name of 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea (CID 113227846) is 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea.
What is the SMILES notation for 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea?
The canonical SMILES for 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea is CCOCCCNC(=S)NC(C)CCN(C)C.
What is the InChIKey of 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea?
The InChIKey is HNLMOWHAJAODGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H27N3OS/c1-5-16-10-6-8-13-12(17)14-11(2)7-9-15(3)4/h11H,5-10H2,1-4H3,(H2,13,14,17).
What are the key properties of 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea?
1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea has a molecular weight of 261.43 g/mol, XLogP of 1.22, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dimethylamino)butan-2-yl]-3-(3-ethoxypropyl)thiourea is sourced from PubChem (CID 113227846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).