3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea

C14H26N2O3S — CID 97327646

IUPAC3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea
SMILESC[C@H](N(C)C(=O)NCC1CCS(=O)(=O)CC1)C1(C)CC1
InChIInChI=1S/C14H26N2O3S/c1-11(14(2)6-7-14)16(3)13(17)15-10-12-4-8-20(18,19)9-5-12/h11-12H,4-10H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyIHNVWSDLVBZMQM-NSHDSACASA-N
MW302.44 g/mol
LogP1.64
Rot. Bonds4

About 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea

3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea (PubChem CID 97327646) has the molecular formula C14H26N2O3S and a molecular weight of 302.44 g/mol. Its IUPAC name is 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea.

Molecular Properties

Compound Name3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea
PubChem CID97327646
Molecular FormulaC14H26N2O3S
Molecular Weight302.44 g/mol
Exact Mass302.17
IUPAC Name3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea
SMILESC[C@H](N(C)C(=O)NCC1CCS(=O)(=O)CC1)C1(C)CC1
InChIInChI=1S/C14H26N2O3S/c1-11(14(2)6-7-14)16(3)13(17)15-10-12-4-8-20(18,19)9-5-12/h11-12H,4-10H2,1-3H3,(H,15,17)/t11-/m0/s1
InChIKeyIHNVWSDLVBZMQM-NSHDSACASA-N
XLogP1.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.44
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea?
The IUPAC name of 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea (CID 97327646) is 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea.
What is the SMILES notation for 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea?
The canonical SMILES for 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea is C[C@H](N(C)C(=O)NCC1CCS(=O)(=O)CC1)C1(C)CC1.
What is the InChIKey of 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea?
The InChIKey is IHNVWSDLVBZMQM-NSHDSACASA-N. The full InChI is InChI=1S/C14H26N2O3S/c1-11(14(2)6-7-14)16(3)13(17)15-10-12-4-8-20(18,19)9-5-12/h11-12H,4-10H2,1-3H3,(H,15,17)/t11-/m0/s1.
What are the key properties of 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea?
3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea has a molecular weight of 302.44 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothian-4-yl)methyl]-1-methyl-1-[(1S)-1-(1-methylcyclopropyl)ethyl]urea is sourced from PubChem (CID 97327646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).