1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea

C8H18N2S — CID 2731680

IUPAC1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)N(C)C
InChIInChI=1S/C8H18N2S/c1-6-8(2,3)9-7(11)10(4)5/h6H2,1-5H3,(H,9,11)
InChIKeyXJZXGYFBSMUNRX-UHFFFAOYSA-N
MW174.31 g/mol
LogP1.61
Rot. Bonds2

About 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea

1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea (PubChem CID 2731680) has the molecular formula C8H18N2S and a molecular weight of 174.31 g/mol. Its IUPAC name is 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea.

Molecular Properties

Compound Name1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea
PubChem CID2731680
Molecular FormulaC8H18N2S
Molecular Weight174.31 g/mol
Exact Mass174.12
IUPAC Name1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea
SMILESCCC(C)(C)NC(=S)N(C)C
InChIInChI=1S/C8H18N2S/c1-6-8(2,3)9-7(11)10(4)5/h6H2,1-5H3,(H,9,11)
InChIKeyXJZXGYFBSMUNRX-UHFFFAOYSA-N
XLogP1.61
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.31
LogP ≤ 51.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea?
The IUPAC name of 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea (CID 2731680) is 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea.
What is the SMILES notation for 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea?
The canonical SMILES for 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea is CCC(C)(C)NC(=S)N(C)C.
What is the InChIKey of 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea?
The InChIKey is XJZXGYFBSMUNRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2S/c1-6-8(2,3)9-7(11)10(4)5/h6H2,1-5H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea?
1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea has a molecular weight of 174.31 g/mol, XLogP of 1.61, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(2-methylbutan-2-yl)thiourea is sourced from PubChem (CID 2731680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).