1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea

C13H26N2O3S — CID 97080784

IUPAC1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
SMILESCC(C)CC[C@H](C)NC(=O)NC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C13H26N2O3S/c1-10(2)6-7-11(3)15-13(16)14-9-12-5-4-8-19(12,17)18/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-,12+/m0/s1
InChIKeyZWPKFUJOOYOAIC-NWDGAFQWSA-N
MW290.43 g/mol
LogP1.69
Rot. Bonds6

About 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea

1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea (PubChem CID 97080784) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea.

Molecular Properties

Compound Name1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
PubChem CID97080784
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea
SMILESCC(C)CC[C@H](C)NC(=O)NC[C@H]1CCCS1(=O)=O
InChIInChI=1S/C13H26N2O3S/c1-10(2)6-7-11(3)15-13(16)14-9-12-5-4-8-19(12,17)18/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-,12+/m0/s1
InChIKeyZWPKFUJOOYOAIC-NWDGAFQWSA-N
XLogP1.69
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea with MolForge

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Related Compounds

(2R)-2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-4-methylpentanoic acid
CID 81040273
2-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]pentanoic acid
CID 81040665
N-[(1,1-dioxothiolan-2-yl)methyl]-2-(propan-2-ylamino)acetamide
CID 81038798
1-butyl-3-[[(2S)-1,1-dioxothiolan-2-yl]methyl]urea
CID 97027617
1-[[(2S)-1,1-dioxothiolan-2-yl]methyl]-3-pentylurea
CID 97027573
3-[(1,1-dioxothiolan-2-yl)methylcarbamoylamino]-2,2-dimethylpropanoic acid
CID 113308333
(2S)-2-amino-N-[(1,1-dioxothiolan-2-yl)methyl]butanamide
CID 81039235
(2S)-N-[[(2R)-1,1-dioxothiolan-2-yl]methyl]piperidine-2-carboxamide
CID 124592544
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]acetamide
CID 81040634
N-butan-2-yl-2-[(1,1-dioxothiolan-2-yl)methylamino]propanamide
CID 81040006
N-[(1,1-dioxothiolan-2-yl)methyl]-2-sulfanylacetamide
CID 81046326
2-[(1,1-dioxothian-2-yl)methylcarbamoylamino]acetic acid
CID 117235113

Frequently Asked Questions

What is the IUPAC name of 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea?
The IUPAC name of 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea (CID 97080784) is 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea.
What is the SMILES notation for 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea?
The canonical SMILES for 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea is CC(C)CC[C@H](C)NC(=O)NC[C@H]1CCCS1(=O)=O.
What is the InChIKey of 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea?
The InChIKey is ZWPKFUJOOYOAIC-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-10(2)6-7-11(3)15-13(16)14-9-12-5-4-8-19(12,17)18/h10-12H,4-9H2,1-3H3,(H2,14,15,16)/t11-,12+/m0/s1.
What are the key properties of 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea?
1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea has a molecular weight of 290.43 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R)-1,1-dioxothiolan-2-yl]methyl]-3-[(2S)-5-methylhexan-2-yl]urea is sourced from PubChem (CID 97080784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).