1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea

C12H26N2S — CID 17276889

IUPAC1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCCCNC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H26N2S/c1-7-8-13-10(15)14-12(5,6)9-11(2,3)4/h7-9H2,1-6H3,(H2,13,14,15)
InChIKeyFADGEEMFOLVQBM-UHFFFAOYSA-N
MW230.42 g/mol
LogP3.08
Rot. Bonds4

About 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea

1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea (PubChem CID 17276889) has the molecular formula C12H26N2S and a molecular weight of 230.42 g/mol. Its IUPAC name is 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea.

Molecular Properties

Compound Name1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea
PubChem CID17276889
Molecular FormulaC12H26N2S
Molecular Weight230.42 g/mol
Exact Mass230.18
IUPAC Name1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea
SMILESCCCNC(=S)NC(C)(C)CC(C)(C)C
InChIInChI=1S/C12H26N2S/c1-7-8-13-10(15)14-12(5,6)9-11(2,3)4/h7-9H2,1-6H3,(H2,13,14,15)
InChIKeyFADGEEMFOLVQBM-UHFFFAOYSA-N
XLogP3.08
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.42
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methylpentan-3-yl)-3-propylthiourea
CID 106328407
1-(2-piperidin-1-ylethyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3401312
1-propan-2-yl-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 17276890
N-propyl-2-(2,4,4-trimethylpentan-2-ylamino)acetamide
CID 60975442
1-(2-hydroxyethyl)-3-propylthiourea
CID 2824653
1-[(4-chlorophenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 19652264
1-(2-methyl-2-methylsulfonylpropyl)-3-propylthiourea
CID 115675105
2,2,4,4-tetramethyl-N-propylpentanamide
CID 144742473
1-[(2S)-2-hydroxypropyl]-3-propylthiourea
CID 131211878
1-[(3,4-dihydroxyphenyl)methyl]-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 3540503
1-butyl-3-(3,3-dimethylbutyl)thiourea
CID 115580660
1-(4-fluorophenyl)-3-(2,4,4-trimethylpentan-2-yl)thiourea
CID 7933553

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The IUPAC name of 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea (CID 17276889) is 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea.
What is the SMILES notation for 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The canonical SMILES for 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea is CCCNC(=S)NC(C)(C)CC(C)(C)C.
What is the InChIKey of 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
The InChIKey is FADGEEMFOLVQBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H26N2S/c1-7-8-13-10(15)14-12(5,6)9-11(2,3)4/h7-9H2,1-6H3,(H2,13,14,15).
What are the key properties of 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea?
1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea has a molecular weight of 230.42 g/mol, XLogP of 3.08, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-(2,4,4-trimethylpentan-2-yl)thiourea is sourced from PubChem (CID 17276889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).