[(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea

C₈H₁₆N₄OS — CID 135189827

About [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea

[(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea (PubChem CID 135189827) has the molecular formula C₈H₁₆N₄OS and a molecular weight of 216.31 g/mol. Its IUPAC name is [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea.

Molecular Properties

• Compound Name: [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea
• PubChem CID: 135189827
• Molecular Formula: C₈H₁₆N₄OS
• Molecular Weight: 216.31 g/mol
• Exact Mass: 216.10
• IUPAC Name: [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea
• SMILES: CN[C@@H](CC/C=N\NC(N)=S)C(C)=O
• InChI: InChI=1S/C8H16N4OS/c1-6(13)7(10-2)4-3-5-11-12-8(9)14/h5,7,10H,3-4H2,1-2H3,(H3,9,12,14)/b11-5-/t7-/m0/s1
• InChIKey: KGHPYJXHHZBZFD-SYFUPATCSA-N
• XLogP: -0.24
• TPSA: 79.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 14
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	216.31
LogP ≤ 5	-0.24
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea?

The IUPAC name of [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea (CID 135189827) is [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea.

What is the SMILES notation for [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea?

The canonical SMILES for [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea is CN[C@@H](CC/C=N\NC(N)=S)C(C)=O.

What is the InChIKey of [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea?

The InChIKey is KGHPYJXHHZBZFD-SYFUPATCSA-N. The full InChI is InChI=1S/C8H16N4OS/c1-6(13)7(10-2)4-3-5-11-12-8(9)14/h5,7,10H,3-4H2,1-2H3,(H3,9,12,14)/b11-5-/t7-/m0/s1.

What are the key properties of [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea?

[(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea has a molecular weight of 216.31 g/mol, XLogP of -0.24, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea is sourced from PubChem (CID 135189827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 135189827 — identifiers, structure, computed properties (public domain)

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