(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide

C9H14ClN3O2S2 — CID 177035556

IUPAC(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide
SMILESC=S(=O)(NC(=O)[C@@H](N)CCN)c1cc(Cl)cs1
InChIInChI=1S/C9H14ClN3O2S2/c1-17(15,8-4-6(10)5-16-8)13-9(14)7(12)2-3-11/h4-5,7H,1-3,11-12H2,(H,13,14,15)/t7-,17?/m0/s1
InChIKeySRCPGMCWUTXYKM-ISJKBYAMSA-N
MW295.82 g/mol
LogP0.18
Rot. Bonds5

About (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide

(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide (PubChem CID 177035556) has the molecular formula C9H14ClN3O2S2 and a molecular weight of 295.82 g/mol. Its IUPAC name is (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide.

Molecular Properties

Compound Name(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide
PubChem CID177035556
Molecular FormulaC9H14ClN3O2S2
Molecular Weight295.82 g/mol
Exact Mass295.02
IUPAC Name(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide
SMILESC=S(=O)(NC(=O)[C@@H](N)CCN)c1cc(Cl)cs1
InChIInChI=1S/C9H14ClN3O2S2/c1-17(15,8-4-6(10)5-16-8)13-9(14)7(12)2-3-11/h4-5,7H,1-3,11-12H2,(H,13,14,15)/t7-,17?/m0/s1
InChIKeySRCPGMCWUTXYKM-ISJKBYAMSA-N
XLogP0.18
TPSA98.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.82
LogP ≤ 50.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]urea
CID 177035502
N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]propanamide
CID 177035640
3-amino-5-methylhexan-2-one;N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]formamide;methanamine
CID 177035634
3-amino-4-[[N-[(2S)-2-amino-4-methylpentanoyl]-S-(4-chlorothiophen-2-yl)sulfonimidoyl]amino]-4-oxobutanoic acid
CID 177035694
(2S)-2-amino-N-[(4-chlorothiophen-2-yl)-formamido-oxo-λ6-sulfanylidene]-4-methylpentanamide
CID 177035504
3-amino-3-(4-chlorothiophen-2-yl)propan-1-ol
CID 79427562
3-amino-3-(4-chlorothiophen-2-yl)propanoic acid
CID 15311718
2-amino-N-[(4-chlorothiophen-2-yl)-oxo-[[2-(2H-tetrazol-5-yl)acetyl]amino]-λ6-sulfanylidene]-4-methylpentanamide
CID 177035452
2-amino-N-(3,5-dichlorophenyl)-4-methylsulfonylbutanamide
CID 43094521
(2R)-2-amino-N-(4-chlorophenyl)pentanamide
CID 93255469
2-amino-1-(4-chlorothiophen-2-yl)ethanone
CID 57455763
(2S)-2,6-diamino-N-(benzenesulfonyl)hexanamide
CID 67920805

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide?
The IUPAC name of (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide (CID 177035556) is (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide.
What is the SMILES notation for (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide?
The canonical SMILES for (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide is C=S(=O)(NC(=O)[C@@H](N)CCN)c1cc(Cl)cs1.
What is the InChIKey of (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide?
The InChIKey is SRCPGMCWUTXYKM-ISJKBYAMSA-N. The full InChI is InChI=1S/C9H14ClN3O2S2/c1-17(15,8-4-6(10)5-16-8)13-9(14)7(12)2-3-11/h4-5,7H,1-3,11-12H2,(H,13,14,15)/t7-,17?/m0/s1.
What are the key properties of (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide?
(2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide has a molecular weight of 295.82 g/mol, XLogP of 0.18, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-diamino-N-[(4-chlorothiophen-2-yl)-methylidene-oxo-λ6-sulfanyl]butanamide is sourced from PubChem (CID 177035556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).