1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea

C10H22N2O — CID 58468761

IUPAC1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea
SMILESCNC(=O)N[C@@H](C(C)C)C(C)(C)C
InChIInChI=1S/C10H22N2O/c1-7(2)8(10(3,4)5)12-9(13)11-6/h7-8H,1-6H3,(H2,11,12,13)/t8-/m0/s1
InChIKeySEQHYCRUUKIQEC-QMMMGPOBSA-N
MW186.30 g/mol
LogP1.99
Rot. Bonds2

About 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea

1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea (PubChem CID 58468761) has the molecular formula C10H22N2O and a molecular weight of 186.30 g/mol. Its IUPAC name is 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea.

Molecular Properties

Compound Name1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea
PubChem CID58468761
Molecular FormulaC10H22N2O
Molecular Weight186.30 g/mol
Exact Mass186.17
IUPAC Name1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea
SMILESCNC(=O)N[C@@H](C(C)C)C(C)(C)C
InChIInChI=1S/C10H22N2O/c1-7(2)8(10(3,4)5)12-9(13)11-6/h7-8H,1-6H3,(H2,11,12,13)/t8-/m0/s1
InChIKeySEQHYCRUUKIQEC-QMMMGPOBSA-N
XLogP1.99
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.30
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea?
The IUPAC name of 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea (CID 58468761) is 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea.
What is the SMILES notation for 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea?
The canonical SMILES for 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea is CNC(=O)N[C@@H](C(C)C)C(C)(C)C.
What is the InChIKey of 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea?
The InChIKey is SEQHYCRUUKIQEC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H22N2O/c1-7(2)8(10(3,4)5)12-9(13)11-6/h7-8H,1-6H3,(H2,11,12,13)/t8-/m0/s1.
What are the key properties of 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea?
1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea has a molecular weight of 186.30 g/mol, XLogP of 1.99, 2 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(3S)-2,2,4-trimethylpentan-3-yl]urea is sourced from PubChem (CID 58468761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).