1-(2-aminoethyl)-3-(thian-3-yl)urea

C8H17N3OS — CID 117234777

IUPAC1-(2-aminoethyl)-3-(thian-3-yl)urea
SMILESNCCNC(=O)NC1CCCSC1
InChIInChI=1S/C8H17N3OS/c9-3-4-10-8(12)11-7-2-1-5-13-6-7/h7H,1-6,9H2,(H2,10,11,12)
InChIKeyMHDHXKQJMORLKD-UHFFFAOYSA-N
MW203.31 g/mol
LogP0.14
Rot. Bonds3

About 1-(2-aminoethyl)-3-(thian-3-yl)urea

1-(2-aminoethyl)-3-(thian-3-yl)urea (PubChem CID 117234777) has the molecular formula C8H17N3OS and a molecular weight of 203.31 g/mol. Its IUPAC name is 1-(2-aminoethyl)-3-(thian-3-yl)urea.

Molecular Properties

Compound Name1-(2-aminoethyl)-3-(thian-3-yl)urea
PubChem CID117234777
Molecular FormulaC8H17N3OS
Molecular Weight203.31 g/mol
Exact Mass203.11
IUPAC Name1-(2-aminoethyl)-3-(thian-3-yl)urea
SMILESNCCNC(=O)NC1CCCSC1
InChIInChI=1S/C8H17N3OS/c9-3-4-10-8(12)11-7-2-1-5-13-6-7/h7H,1-6,9H2,(H2,10,11,12)
InChIKeyMHDHXKQJMORLKD-UHFFFAOYSA-N
XLogP0.14
TPSA67.15 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.31
LogP ≤ 50.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-aminoethoxy)-N-(thian-3-yl)acetamide
CID 115740727
1-(piperidin-2-ylmethyl)-3-(thian-3-yl)urea
CID 117234759
(2S)-5-amino-5-oxo-2-(thian-3-ylcarbamoylamino)pentanoic acid
CID 113364258
(2S)-2-amino-N-(thian-3-yl)butanamide
CID 103797750
2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841461
(2S)-2-hydroxy-4-(thiolan-3-ylcarbamoylamino)butanoic acid
CID 107841463
1-[(1-propylpiperidin-4-yl)methyl]-3-(thian-3-yl)urea
CID 71862994
2-methyl-N-(thian-3-yl)propanamide
CID 115674781
2-(aminomethyl)-4-methyl-N-(thian-3-yl)pentanamide
CID 115740731
1-[(2-cyclopropyl-1,3-thiazol-4-yl)methyl]-3-(thian-3-yl)urea
CID 71978881
2-(thian-3-ylcarbamoylamino)hexanoic acid
CID 113364262
1-[2-(4-fluorophenyl)-2-hydroxypropyl]-3-(thian-3-yl)urea
CID 75433753

Frequently Asked Questions

What is the IUPAC name of 1-(2-aminoethyl)-3-(thian-3-yl)urea?
The IUPAC name of 1-(2-aminoethyl)-3-(thian-3-yl)urea (CID 117234777) is 1-(2-aminoethyl)-3-(thian-3-yl)urea.
What is the SMILES notation for 1-(2-aminoethyl)-3-(thian-3-yl)urea?
The canonical SMILES for 1-(2-aminoethyl)-3-(thian-3-yl)urea is NCCNC(=O)NC1CCCSC1.
What is the InChIKey of 1-(2-aminoethyl)-3-(thian-3-yl)urea?
The InChIKey is MHDHXKQJMORLKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17N3OS/c9-3-4-10-8(12)11-7-2-1-5-13-6-7/h7H,1-6,9H2,(H2,10,11,12).
What are the key properties of 1-(2-aminoethyl)-3-(thian-3-yl)urea?
1-(2-aminoethyl)-3-(thian-3-yl)urea has a molecular weight of 203.31 g/mol, XLogP of 0.14, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-aminoethyl)-3-(thian-3-yl)urea is sourced from PubChem (CID 117234777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).