acetic acid;1,3-di(propan-2-yl)thiourea

C9H20N2O2S — CID 173402637

IUPACacetic acid;1,3-di(propan-2-yl)thiourea
SMILESCC(=O)O.CC(C)NC(=S)NC(C)C
InChIInChI=1S/C7H16N2S.C2H4O2/c1-5(2)8-7(10)9-6(3)4;1-2(3)4/h5-6H,1-4H3,(H2,8,9,10);1H3,(H,3,4)
InChIKeyCHFICUXRBCHDSL-UHFFFAOYSA-N
MW220.34 g/mol
LogP1.36
Rot. Bonds2

About acetic acid;1,3-di(propan-2-yl)thiourea

acetic acid;1,3-di(propan-2-yl)thiourea (PubChem CID 173402637) has the molecular formula C9H20N2O2S and a molecular weight of 220.34 g/mol. Its IUPAC name is acetic acid;1,3-di(propan-2-yl)thiourea.

Molecular Properties

Compound Nameacetic acid;1,3-di(propan-2-yl)thiourea
PubChem CID173402637
Molecular FormulaC9H20N2O2S
Molecular Weight220.34 g/mol
Exact Mass220.12
IUPAC Nameacetic acid;1,3-di(propan-2-yl)thiourea
SMILESCC(=O)O.CC(C)NC(=S)NC(C)C
InChIInChI=1S/C7H16N2S.C2H4O2/c1-5(2)8-7(10)9-6(3)4;1-2(3)4/h5-6H,1-4H3,(H2,8,9,10);1H3,(H,3,4)
InChIKeyCHFICUXRBCHDSL-UHFFFAOYSA-N
XLogP1.36
TPSA61.36 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.34
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(propan-2-ylcarbamothioylamino)propanamide
CID 116507425
3-methyl-2-(propan-2-ylcarbamothioylamino)butanamide
CID 106344675
N-ethyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 115573098
1-(1-fluoropropan-2-yl)-3-propan-2-ylthiourea
CID 131067285
dimethyl carbonate;1,3-di(propan-2-yl)thiourea;1,3-di(propan-2-yl)urea;methane;methyl acetate;bis(methyl N-methylcarbamate)
CID 163824023
1-(1-phenylethyl)-3-propan-2-ylthiourea
CID 19649780
3,5-bis(propan-2-ylcarbamothioylamino)benzoic acid
CID 91687122
N,N'-di(propan-2-yl)ethanedithioamide
CID 3032814
1-(3-ethylpentan-2-yl)-3-propan-2-ylthiourea
CID 115619093
cyclopentane;propan-2-ylcarbamic acid
CID 169143516
2-oxo-2-(propan-2-ylamino)acetic acid
CID 7183008
N-(cyanomethyl)-3-methylsulfanyl-2-(propan-2-ylcarbamothioylamino)propanamide
CID 10265379

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,3-di(propan-2-yl)thiourea?
The IUPAC name of acetic acid;1,3-di(propan-2-yl)thiourea (CID 173402637) is acetic acid;1,3-di(propan-2-yl)thiourea.
What is the SMILES notation for acetic acid;1,3-di(propan-2-yl)thiourea?
The canonical SMILES for acetic acid;1,3-di(propan-2-yl)thiourea is CC(=O)O.CC(C)NC(=S)NC(C)C.
What is the InChIKey of acetic acid;1,3-di(propan-2-yl)thiourea?
The InChIKey is CHFICUXRBCHDSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16N2S.C2H4O2/c1-5(2)8-7(10)9-6(3)4;1-2(3)4/h5-6H,1-4H3,(H2,8,9,10);1H3,(H,3,4).
What are the key properties of acetic acid;1,3-di(propan-2-yl)thiourea?
acetic acid;1,3-di(propan-2-yl)thiourea has a molecular weight of 220.34 g/mol, XLogP of 1.36, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,3-di(propan-2-yl)thiourea is sourced from PubChem (CID 173402637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).