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

C8H16N4OS — CID 135189827

IUPAC[(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea
SMILESCN[C@@H](CC/C=N\NC(N)=S)C(C)=O
InChIInChI=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
InChIKeyKGHPYJXHHZBZFD-SYFUPATCSA-N
MW216.31 g/mol
LogP-0.24
Rot. Bonds6

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 CID135189827
Molecular FormulaC8H16N4OS
Molecular Weight216.31 g/mol
Exact Mass216.10
IUPAC Name[(Z)-[(4S)-4-(methylamino)-5-oxohexylidene]amino]thiourea
SMILESCN[C@@H](CC/C=N\NC(N)=S)C(C)=O
InChIInChI=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
InChIKeyKGHPYJXHHZBZFD-SYFUPATCSA-N
XLogP-0.24
TPSA79.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 5-0.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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'}

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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).