(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride

C10H17Cl3N4O2S — CID 160795299

IUPAC(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride
SMILESC[C@H](Nc1ccc(NNC(N)=S)cc1)C(=O)O.Cl.Cl.Cl
InChIInChI=1S/C10H14N4O2S.3ClH/c1-6(9(15)16)12-7-2-4-8(5-3-7)13-14-10(11)17;;;/h2-6,12-13H,1H3,(H,15,16)(H3,11,14,17);3*1H/t6-;;;/m0.../s1
InChIKeySCJAXQKODCVULQ-GSUNZCPGSA-N
MW363.70 g/mol
LogP2.00
Rot. Bonds5

About (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride

(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride (PubChem CID 160795299) has the molecular formula C10H17Cl3N4O2S and a molecular weight of 363.70 g/mol. Its IUPAC name is (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride.

Molecular Properties

Compound Name(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride
PubChem CID160795299
Molecular FormulaC10H17Cl3N4O2S
Molecular Weight363.70 g/mol
Exact Mass362.01
IUPAC Name(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride
SMILESC[C@H](Nc1ccc(NNC(N)=S)cc1)C(=O)O.Cl.Cl.Cl
InChIInChI=1S/C10H14N4O2S.3ClH/c1-6(9(15)16)12-7-2-4-8(5-3-7)13-14-10(11)17;;;/h2-6,12-13H,1H3,(H,15,16)(H3,11,14,17);3*1H/t6-;;;/m0.../s1
InChIKeySCJAXQKODCVULQ-GSUNZCPGSA-N
XLogP2.00
TPSA99.41 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.70
LogP ≤ 52.00
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

2-anilinopropanoic acid;hydrochloride
CID 19096756
2-[4-(2-amino-2-oxoethyl)anilino]propanoic acid
CID 66173321
(2S)-2-(4-propan-2-ylanilino)propanoic acid
CID 40788300
4-[[(1R)-1-carboxyethyl]amino]benzoic acid
CID 45089845
(2S)-2-(4-nitroanilino)propanoic acid;hydrochloride
CID 69175766
2-[4-(2-hydroxyethyl)anilino]propanoic acid
CID 66174351
(2S)-2-(4-sulfoanilino)propanoic acid
CID 87320516
(2S)-2-(4-benzoylanilino)propanoic acid
CID 54396122
2-(4-benzoylanilino)propanoic acid
CID 23202897
[4-(dimethylamino)anilino]thiourea
CID 87110505
2-(carbamothioylamino)propanoic acid;hydrochloride
CID 141048433
(2R)-2-(3,4-dihydroxyanilino)propanoic acid
CID 69224592

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride?
The IUPAC name of (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride (CID 160795299) is (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride.
What is the SMILES notation for (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride?
The canonical SMILES for (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride is C[C@H](Nc1ccc(NNC(N)=S)cc1)C(=O)O.Cl.Cl.Cl.
What is the InChIKey of (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride?
The InChIKey is SCJAXQKODCVULQ-GSUNZCPGSA-N. The full InChI is InChI=1S/C10H14N4O2S.3ClH/c1-6(9(15)16)12-7-2-4-8(5-3-7)13-14-10(11)17;;;/h2-6,12-13H,1H3,(H,15,16)(H3,11,14,17);3*1H/t6-;;;/m0.../s1.
What are the key properties of (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride?
(2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride has a molecular weight of 363.70 g/mol, XLogP of 2.00, 5 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2-carbamothioylhydrazinyl)anilino]propanoic acid;trihydrochloride is sourced from PubChem (CID 160795299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).