5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid

C7H15N3O2S — CID 174639174

IUPAC5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
SMILESCNC(CCCNC(N)=O)C(=O)S
InChIInChI=1S/C7H15N3O2S/c1-9-5(6(11)13)3-2-4-10-7(8)12/h5,9H,2-4H2,1H3,(H,11,13)(H3,8,10,12)
InChIKeyZMBSGRCXHGZRHF-UHFFFAOYSA-N
MW205.28 g/mol
LogP-0.52
Rot. Bonds6

About 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid

5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid (PubChem CID 174639174) has the molecular formula C7H15N3O2S and a molecular weight of 205.28 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid.

Molecular Properties

Compound Name5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
PubChem CID174639174
Molecular FormulaC7H15N3O2S
Molecular Weight205.28 g/mol
Exact Mass205.09
IUPAC Name5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid
SMILESCNC(CCCNC(N)=O)C(=O)S
InChIInChI=1S/C7H15N3O2S/c1-9-5(6(11)13)3-2-4-10-7(8)12/h5,9H,2-4H2,1H3,(H,11,13)(H3,8,10,12)
InChIKeyZMBSGRCXHGZRHF-UHFFFAOYSA-N
XLogP-0.52
TPSA84.22 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-6-(carbamoylamino)-2-(methylamino)hexanoic acid
CID 87065655
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
5-(carbamoylamino)-2-(2,4,6-trimethylanilino)pentanethioic S-acid
CID 174421472
[4-(methylamino)-5-oxopentyl]urea
CID 123241233
(2S)-3-[(2S)-2-amino-5-(carbamoylamino)pentanoyl]oxy-2-(methylamino)propanoic acid
CID 90823194
(2S)-5-(carbamoylamino)-2-(ethylamino)pentanoic acid
CID 22864128
(2S)-4-amino-2-(methylamino)-4-oxobutanethioic S-acid
CID 90274310
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-2,5-bis(methylamino)-N-[2-(methylamino)ethyl]pentanamide
CID 59831421
4-methylhexylurea
CID 59582725
N-(2-amino-2-oxoethyl)-2,6-bis(methylamino)hexanamide
CID 58661389
N-[1-(carbamoylamino)-5-oxoheptan-4-yl]-3-methyl-2-(methylamino)butanamide
CID 126714803

Frequently Asked Questions

What is the IUPAC name of 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid?
The IUPAC name of 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid (CID 174639174) is 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid.
What is the SMILES notation for 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid?
The canonical SMILES for 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid is CNC(CCCNC(N)=O)C(=O)S.
What is the InChIKey of 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid?
The InChIKey is ZMBSGRCXHGZRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15N3O2S/c1-9-5(6(11)13)3-2-4-10-7(8)12/h5,9H,2-4H2,1H3,(H,11,13)(H3,8,10,12).
What are the key properties of 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid?
5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid has a molecular weight of 205.28 g/mol, XLogP of -0.52, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(carbamoylamino)-2-(methylamino)pentanethioic S-acid is sourced from PubChem (CID 174639174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).