1,3-di(butan-2-yl)thiourea

C9H20N2S — CID 5366322

IUPAC1,3-di(butan-2-yl)thiourea
SMILESCCC(C)NC(=S)NC(C)CC
InChIInChI=1S/C9H20N2S/c1-5-7(3)10-9(12)11-8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,11,12)
InChIKeyQTOGVESSTRJHKB-UHFFFAOYSA-N
MW188.34 g/mol
LogP2.05
Rot. Bonds4

About 1,3-di(butan-2-yl)thiourea

1,3-di(butan-2-yl)thiourea (PubChem CID 5366322) has the molecular formula C9H20N2S and a molecular weight of 188.34 g/mol. Its IUPAC name is 1,3-di(butan-2-yl)thiourea.

Molecular Properties

Compound Name1,3-di(butan-2-yl)thiourea
PubChem CID5366322
Molecular FormulaC9H20N2S
Molecular Weight188.34 g/mol
Exact Mass188.13
IUPAC Name1,3-di(butan-2-yl)thiourea
SMILESCCC(C)NC(=S)NC(C)CC
InChIInChI=1S/C9H20N2S/c1-5-7(3)10-9(12)11-8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,11,12)
InChIKeyQTOGVESSTRJHKB-UHFFFAOYSA-N
XLogP2.05
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.34
LogP ≤ 52.05
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-butan-2-yl-3-methylthiourea
CID 12906295
1-butan-2-yl-3-ethylthiourea
CID 19652064
1-[(2R)-butan-2-yl]-3-[3-[[(2R)-butan-2-yl]carbamothioylamino]-2,2-dimethylpropyl]thiourea
CID 29057493
1-[(2S)-butan-2-yl]-3-(3-methoxypropyl)thiourea
CID 40553594
1-[(2S)-butan-2-yl]-3-[(1S)-1-phenylethyl]thiourea
CID 101001984
N-(butan-2-ylcarbamothioyl)-2,2-dimethylpropanamide
CID 19187679
1-butan-2-yl-3-(2-methylcyclopropyl)thiourea
CID 131134008
1-[(2S)-butan-2-yl]-3-cyclohexylthiourea
CID 799366
1-[(2R)-butan-2-yl]-3-(4-methylphenyl)thiourea
CID 8619656
N-[4-(butan-2-ylcarbamothioylamino)phenyl]acetamide
CID 43427098
1-butan-2-yl-3-(4-ethylphenyl)thiourea
CID 19652039
1-(1-fluoropropan-2-yl)-3-propan-2-ylthiourea
CID 131067285

Frequently Asked Questions

What is the IUPAC name of 1,3-di(butan-2-yl)thiourea?
The IUPAC name of 1,3-di(butan-2-yl)thiourea (CID 5366322) is 1,3-di(butan-2-yl)thiourea.
What is the SMILES notation for 1,3-di(butan-2-yl)thiourea?
The canonical SMILES for 1,3-di(butan-2-yl)thiourea is CCC(C)NC(=S)NC(C)CC.
What is the InChIKey of 1,3-di(butan-2-yl)thiourea?
The InChIKey is QTOGVESSTRJHKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20N2S/c1-5-7(3)10-9(12)11-8(4)6-2/h7-8H,5-6H2,1-4H3,(H2,10,11,12).
What are the key properties of 1,3-di(butan-2-yl)thiourea?
1,3-di(butan-2-yl)thiourea has a molecular weight of 188.34 g/mol, XLogP of 2.05, 4 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-di(butan-2-yl)thiourea is sourced from PubChem (CID 5366322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).