[4-amino-3,4-bis(sulfanyl)butyl]carbamic acid

C5H12N2O2S2 — CID 175220090

IUPAC[4-amino-3,4-bis(sulfanyl)butyl]carbamic acid
SMILESNC(S)C(S)CCNC(=O)O
InChIInChI=1S/C5H12N2O2S2/c6-4(11)3(10)1-2-7-5(8)9/h3-4,7,10-11H,1-2,6H2,(H,8,9)
InChIKeyPLHASQJBLLEHBL-UHFFFAOYSA-N
MW196.30 g/mol
LogP0.16
Rot. Bonds4

About [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid

[4-amino-3,4-bis(sulfanyl)butyl]carbamic acid (PubChem CID 175220090) has the molecular formula C5H12N2O2S2 and a molecular weight of 196.30 g/mol. Its IUPAC name is [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid.

Molecular Properties

Compound Name[4-amino-3,4-bis(sulfanyl)butyl]carbamic acid
PubChem CID175220090
Molecular FormulaC5H12N2O2S2
Molecular Weight196.30 g/mol
Exact Mass196.03
IUPAC Name[4-amino-3,4-bis(sulfanyl)butyl]carbamic acid
SMILESNC(S)C(S)CCNC(=O)O
InChIInChI=1S/C5H12N2O2S2/c6-4(11)3(10)1-2-7-5(8)9/h3-4,7,10-11H,1-2,6H2,(H,8,9)
InChIKeyPLHASQJBLLEHBL-UHFFFAOYSA-N
XLogP0.16
TPSA75.35 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.30
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(3-amino-4-hydroxybutyl)carbamic acid
CID 129243477
2-(2-amino-2-sulfanylethoxy)ethylcarbamic acid
CID 135336731
[4-hydroxy-3-(hydroxymethyl)butyl]carbamic acid
CID 87694263
[(4S)-4-amino-5-hydroxypentyl]carbamic acid
CID 87488946
3,3-bis(dimethylsilyl)propylcarbamic acid
CID 173292919
(3-amino-4-phenylbutyl)carbamic acid
CID 68670324
2-aminoethylcarbamic acid;ethane-1,2-diamine
CID 173123668
3,3-diethoxypropylcarbamic acid
CID 21075732
3,3-bis(sulfanyl)propyl N-[3,3-bis(sulfanyl)propyl]carbamate
CID 87898694
4-aminobutylcarbamic acid;2,6-diaminohexanoic acid
CID 174985893
3-aminopropylcarbamic acid
CID 3023499
2,6-bis(carboxyamino)hexanoic acid
CID 23574348

Frequently Asked Questions

What is the IUPAC name of [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid?
The IUPAC name of [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid (CID 175220090) is [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid.
What is the SMILES notation for [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid?
The canonical SMILES for [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid is NC(S)C(S)CCNC(=O)O.
What is the InChIKey of [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid?
The InChIKey is PLHASQJBLLEHBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12N2O2S2/c6-4(11)3(10)1-2-7-5(8)9/h3-4,7,10-11H,1-2,6H2,(H,8,9).
What are the key properties of [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid?
[4-amino-3,4-bis(sulfanyl)butyl]carbamic acid has a molecular weight of 196.30 g/mol, XLogP of 0.16, 4 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3,4-bis(sulfanyl)butyl]carbamic acid is sourced from PubChem (CID 175220090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).