1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid

C11H18N2O3S — CID 80612826

IUPAC1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(NCC1CCCCS1)NC1(C(=O)O)CC1
InChIInChI=1S/C11H18N2O3S/c14-9(15)11(4-5-11)13-10(16)12-7-8-3-1-2-6-17-8/h8H,1-7H2,(H,14,15)(H2,12,13,16)
InChIKeySZMMYKSHEKVOCO-UHFFFAOYSA-N
MW258.34 g/mol
LogP1.19
Rot. Bonds4

About 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid

1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid (PubChem CID 80612826) has the molecular formula C11H18N2O3S and a molecular weight of 258.34 g/mol. Its IUPAC name is 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
PubChem CID80612826
Molecular FormulaC11H18N2O3S
Molecular Weight258.34 g/mol
Exact Mass258.10
IUPAC Name1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid
SMILESO=C(NCC1CCCCS1)NC1(C(=O)O)CC1
InChIInChI=1S/C11H18N2O3S/c14-9(15)11(4-5-11)13-10(16)12-7-8-3-1-2-6-17-8/h8H,1-7H2,(H,14,15)(H2,12,13,16)
InChIKeySZMMYKSHEKVOCO-UHFFFAOYSA-N
XLogP1.19
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclopentane-1-carboxylic acid
CID 115434461
3-oxo-3-(thian-2-ylmethylamino)propanoic acid
CID 80612290
1-(cyclopentylmethylcarbamoylamino)cyclobutane-1-carboxylic acid
CID 81162661
2-oxo-2-(thian-2-ylmethylamino)acetic acid
CID 80613174
2-[1-[(thian-2-ylmethylcarbamoylamino)methyl]cyclobutyl]acetic acid
CID 81166798
1-(azetidin-3-ylmethyl)-3-(thian-2-ylmethyl)urea
CID 117235091
(E)-4-oxo-4-(thian-2-ylmethylcarbamoylamino)but-2-enoic acid
CID 80601028
4-oxo-4-(thian-2-ylmethylamino)butanoic acid
CID 80596063
4-(cyclopentylmethylcarbamoylamino)oxane-4-carboxylic acid
CID 115292855
2-hydroxy-4-(thian-2-ylmethylcarbamoylamino)butanoic acid
CID 107840561
5-[(thian-2-ylmethylcarbamoylamino)methyl]oxolane-2-carboxylic acid
CID 80612893
2,2,2-trifluoro-N-(thian-2-ylmethyl)acetamide
CID 80612943

Frequently Asked Questions

What is the IUPAC name of 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid?
The IUPAC name of 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid (CID 80612826) is 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid is O=C(NCC1CCCCS1)NC1(C(=O)O)CC1.
What is the InChIKey of 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid?
The InChIKey is SZMMYKSHEKVOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2O3S/c14-9(15)11(4-5-11)13-10(16)12-7-8-3-1-2-6-17-8/h8H,1-7H2,(H,14,15)(H2,12,13,16).
What are the key properties of 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid?
1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 1.19, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(thian-2-ylmethylcarbamoylamino)cyclopropane-1-carboxylic acid is sourced from PubChem (CID 80612826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).