1,1-dimethyl-3-(thian-4-yl)urea

C8H16N2OS — CID 115600273

IUPAC1,1-dimethyl-3-(thian-4-yl)urea
SMILESCN(C)C(=O)NC1CCSCC1
InChIInChI=1S/C8H16N2OS/c1-10(2)8(11)9-7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyVKSHDBVDOKHHBB-UHFFFAOYSA-N
MW188.30 g/mol
LogP1.15
Rot. Bonds1

About 1,1-dimethyl-3-(thian-4-yl)urea

1,1-dimethyl-3-(thian-4-yl)urea (PubChem CID 115600273) has the molecular formula C8H16N2OS and a molecular weight of 188.30 g/mol. Its IUPAC name is 1,1-dimethyl-3-(thian-4-yl)urea.

Molecular Properties

Compound Name1,1-dimethyl-3-(thian-4-yl)urea
PubChem CID115600273
Molecular FormulaC8H16N2OS
Molecular Weight188.30 g/mol
Exact Mass188.10
IUPAC Name1,1-dimethyl-3-(thian-4-yl)urea
SMILESCN(C)C(=O)NC1CCSCC1
InChIInChI=1S/C8H16N2OS/c1-10(2)8(11)9-7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H,9,11)
InChIKeyVKSHDBVDOKHHBB-UHFFFAOYSA-N
XLogP1.15
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.30
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[4-(dimethylamino)butan-2-yl]-2,2-dimethylthiomorpholine-4-carboxamide
CID 71859652
2,2-dimethyl-N-(4-methylsulfanylbutan-2-yl)thiomorpholine-4-carboxamide
CID 71859672
1-(2-Methyl-2-methylsulfanylpropyl)-3-(thian-4-yl)urea
CID 71989977
2,2-dimethyl-N-(2-methyl-3-methylsulfanylpropyl)thiomorpholine-4-carboxamide
CID 75377524
3,3-Dimethyl-1-(3-(methylsulfanyl)propyl)urea
CID 115636311
Urea, N-(1-methylethyl)-N'-[6-(methylthio)hexyl]-
CID 603726
1-(2-Fluoroethyl)-3-(tetrahydro-2h-thiopyran-4-yl)urea
CID 270932
2-Methyl-3-ethyl-4-carboxamido-thiomorpholin
CID 12517889
1-(Thian-4-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115600270
1-(4-Ethylsulfanylbutan-2-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115663001
1-(Thian-3-yl)-3-(2,2,2-trifluoroethyl)urea
CID 115675040
1-(2,2-Difluoroethyl)-3-(thian-3-yl)urea
CID 126778655

Frequently Asked Questions

What is the IUPAC name of 1,1-dimethyl-3-(thian-4-yl)urea?
The IUPAC name of 1,1-dimethyl-3-(thian-4-yl)urea (CID 115600273) is 1,1-dimethyl-3-(thian-4-yl)urea.
What is the SMILES notation for 1,1-dimethyl-3-(thian-4-yl)urea?
The canonical SMILES for 1,1-dimethyl-3-(thian-4-yl)urea is CN(C)C(=O)NC1CCSCC1.
What is the InChIKey of 1,1-dimethyl-3-(thian-4-yl)urea?
The InChIKey is VKSHDBVDOKHHBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16N2OS/c1-10(2)8(11)9-7-3-5-12-6-4-7/h7H,3-6H2,1-2H3,(H,9,11).
What are the key properties of 1,1-dimethyl-3-(thian-4-yl)urea?
1,1-dimethyl-3-(thian-4-yl)urea has a molecular weight of 188.30 g/mol, XLogP of 1.15, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dimethyl-3-(thian-4-yl)urea is sourced from PubChem (CID 115600273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).