1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

C13H22N2O3S — CID 100690689

IUPAC1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)NCC1CCS(=O)(=O)CC1)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-4-12(10(2)3)15-13(16)14-9-11-5-7-19(17,18)8-6-11/h1,10-12H,5-9H2,2-3H3,(H2,14,15,16)/t12-/m0/s1
InChIKeyPCNWOPDFZBDUDF-LBPRGKRZSA-N
MW286.40 g/mol
LogP0.77
Rot. Bonds4

About 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (PubChem CID 100690689) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.

Molecular Properties

Compound Name1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
PubChem CID100690689
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC Name1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)NCC1CCS(=O)(=O)CC1)C(C)C
InChIInChI=1S/C13H22N2O3S/c1-4-12(10(2)3)15-13(16)14-9-11-5-7-19(17,18)8-6-11/h1,10-12H,5-9H2,2-3H3,(H2,14,15,16)/t12-/m0/s1
InChIKeyPCNWOPDFZBDUDF-LBPRGKRZSA-N
XLogP0.77
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(1-Ethylsulfonylpropan-2-yl)-3-(3-methylpentan-3-yl)urea
CID 75381969
1-(1,1-Dioxothian-3-yl)-3-(2-methyl-2-methylsulfanylpropyl)urea
CID 75443363
3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea
CID 97327646
2,2-diethyl-N-(3-methylbutyl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 100704369
1-[(1,1-Dioxothian-4-yl)methyl]-3-(3-ethylsulfanylpropyl)urea
CID 100726626
N-(1-ethylsulfonylpropan-2-yl)-4-propan-2-ylpiperidine-1-carboxamide
CID 71868246
N-(1,1-dioxothiolan-3-yl)-4-methylpiperidine-1-carboxamide
CID 47127956
1-((1,1-Dioxidotetrahydrothiophen-3-yl)methyl)-3-(pentan-3-yl)urea
CID 47165358
1-[(1,1-Dioxothian-4-yl)methyl]-3-hex-5-ynylurea
CID 71967475
2,3-dimethyl-N-(3-methylpentan-2-yl)-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72008689
3-(Cyclopentylmethyl)-1-(1,1-dioxothian-4-yl)-1-methylurea
CID 72113688
1-(2,3-Dimethylbutyl)-3-[(1,1-dioxothian-4-yl)methyl]urea
CID 75433083

Frequently Asked Questions

What is the IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The IUPAC name of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (CID 100690689) is 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.
What is the SMILES notation for 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The canonical SMILES for 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is C#C[C@H](NC(=O)NCC1CCS(=O)(=O)CC1)C(C)C.
What is the InChIKey of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The InChIKey is PCNWOPDFZBDUDF-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-12(10(2)3)15-13(16)14-9-11-5-7-19(17,18)8-6-11/h1,10-12H,5-9H2,2-3H3,(H2,14,15,16)/t12-/m0/s1.
What are the key properties of 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea has a molecular weight of 286.40 g/mol, XLogP of 0.77, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1,1-dioxothian-4-yl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is sourced from PubChem (CID 100690689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).