1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea

C17H26N2O3S — CID 75438756

IUPAC1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea
SMILESCCCOc1ccc(CNC(=O)N(C)C2CCS(=O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-3-10-22-16-6-4-14(5-7-16)13-18-17(20)19(2)15-8-11-23(21)12-9-15/h4-7,15H,3,8-13H2,1-2H3,(H,18,20)
InChIKeyNWBOSDROIIKCNI-UHFFFAOYSA-N
MW338.47 g/mol
LogP2.53
Rot. Bonds6

About 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea

1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea (PubChem CID 75438756) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea.

Molecular Properties

Compound Name1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea
PubChem CID75438756
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea
SMILESCCCOc1ccc(CNC(=O)N(C)C2CCS(=O)CC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-3-10-22-16-6-4-14(5-7-16)13-18-17(20)19(2)15-8-11-23(21)12-9-15/h4-7,15H,3,8-13H2,1-2H3,(H,18,20)
InChIKeyNWBOSDROIIKCNI-UHFFFAOYSA-N
XLogP2.53
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyclopropylmethyl)-3-[(4-propoxyphenyl)methyl]-1-propylurea
CID 87004129
formic acid;3-[[4-(2-methoxyethoxy)phenyl]methyl]-1-methyl-1-(1-methylpyrrolidin-3-yl)urea
CID 154909433
4-[(4-propoxyphenyl)methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120690624
N,N-dimethyl-2-[(4-propoxyphenyl)methylamino]propanamide
CID 43573853
3-[(4-ethoxyphenyl)methyl]-1,1-dipropylurea
CID 108884488
2-chloro-N-[(4-propoxyphenyl)methyl]propanamide
CID 82109238
3-benzyl-1-methyl-1-(oxan-4-yl)urea
CID 103717227
1-(4-aminocyclohexyl)-3-benzyl-1-methylurea
CID 107652884
1-(4-fluorophenyl)-3-[(4-propoxyphenyl)methyl]urea
CID 51046163
2-[4-[2-(cyclopropylamino)-2-oxoethyl]piperazin-1-yl]-N-[(4-propoxyphenyl)methyl]acetamide
CID 87014322
N-[(4-propoxyphenyl)methyl]morpholine-2-carboxamide
CID 119714378
2-(8-azabicyclo[3.2.1]octan-3-yl)-N-[(4-propoxyphenyl)methyl]acetamide;hydrochloride
CID 119714363

Frequently Asked Questions

What is the IUPAC name of 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea?
The IUPAC name of 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea (CID 75438756) is 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea.
What is the SMILES notation for 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea?
The canonical SMILES for 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea is CCCOc1ccc(CNC(=O)N(C)C2CCS(=O)CC2)cc1.
What is the InChIKey of 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea?
The InChIKey is NWBOSDROIIKCNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-3-10-22-16-6-4-14(5-7-16)13-18-17(20)19(2)15-8-11-23(21)12-9-15/h4-7,15H,3,8-13H2,1-2H3,(H,18,20).
What are the key properties of 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea?
1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea has a molecular weight of 338.47 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-1-(1-oxothian-4-yl)-3-[(4-propoxyphenyl)methyl]urea is sourced from PubChem (CID 75438756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).