1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea

C9H21N3S — CID 116508663

IUPAC1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)CCN(C)C
InChIInChI=1S/C9H21N3S/c1-5-6-10-9(13)12(4)8-7-11(2)3/h5-8H2,1-4H3,(H,10,13)
InChIKeyPIUQFSUCWUHASZ-UHFFFAOYSA-N
MW203.35 g/mol
LogP0.76
Rot. Bonds5

About 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea

1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea (PubChem CID 116508663) has the molecular formula C9H21N3S and a molecular weight of 203.35 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea.

Molecular Properties

Compound Name1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea
PubChem CID116508663
Molecular FormulaC9H21N3S
Molecular Weight203.35 g/mol
Exact Mass203.15
IUPAC Name1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea
SMILESCCCNC(=S)N(C)CCN(C)C
InChIInChI=1S/C9H21N3S/c1-5-6-10-9(13)12(4)8-7-11(2)3/h5-8H2,1-4H3,(H,10,13)
InChIKeyPIUQFSUCWUHASZ-UHFFFAOYSA-N
XLogP0.76
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.35
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2,2-difluoroethyl)-1-methyl-3-propylthiourea
CID 115611441
1-methyl-3-propyl-1-(2-pyridin-4-ylethyl)thiourea
CID 116507576
3-butyl-1-(3-methoxypropyl)-1-methylthiourea
CID 115595156
1-[3-(dimethylamino)propyl]-3-(3-methoxypropyl)-1-methylthiourea
CID 116508676
1-[[1-(dimethylamino)cyclobutyl]methyl]-1-methyl-3-propylthiourea
CID 105413556
3-(3-methoxypropyl)-1-methyl-1-pentylthiourea
CID 116507373
1-[(4-chlorophenyl)methyl]-1-methyl-3-propylthiourea
CID 115570972
1-(2-ethoxyethyl)-1-ethyl-3-propylthiourea
CID 115618052
1-methyl-1-[(2-methylphenyl)methyl]-3-propylthiourea
CID 115570910
1-ethyl-1-propan-2-yl-3-propylthiourea
CID 116507324
3-butyl-1-methyl-1-(2-phenylethyl)thiourea
CID 115583653
1-[(4-methoxyphenyl)methyl]-1-methyl-3-propylthiourea
CID 113218431

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea?
The IUPAC name of 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea (CID 116508663) is 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea.
What is the SMILES notation for 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea?
The canonical SMILES for 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea is CCCNC(=S)N(C)CCN(C)C.
What is the InChIKey of 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea?
The InChIKey is PIUQFSUCWUHASZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H21N3S/c1-5-6-10-9(13)12(4)8-7-11(2)3/h5-8H2,1-4H3,(H,10,13).
What are the key properties of 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea?
1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea has a molecular weight of 203.35 g/mol, XLogP of 0.76, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dimethylamino)ethyl]-1-methyl-3-propylthiourea is sourced from PubChem (CID 116508663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).