1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea

C13H19N3OS2 — CID 9176021

IUPAC1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccc(SC)cc1
InChIInChI=1S/C13H19N3OS2/c1-10(9-17-2)15-13(18)16-14-8-11-4-6-12(19-3)7-5-11/h4-8,10H,9H2,1-3H3,(H2,15,16,18)/b14-8-/t10-/m1/s1
InChIKeyUZTAGYALXBRCHB-DOQDJBIESA-N
MW297.45 g/mol
LogP2.24
Rot. Bonds6

About 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea

1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea (PubChem CID 9176021) has the molecular formula C13H19N3OS2 and a molecular weight of 297.45 g/mol. Its IUPAC name is 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea.

Molecular Properties

Compound Name1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
PubChem CID9176021
Molecular FormulaC13H19N3OS2
Molecular Weight297.45 g/mol
Exact Mass297.10
IUPAC Name1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
SMILESCOC[C@@H](C)NC(=S)N/N=C\c1ccc(SC)cc1
InChIInChI=1S/C13H19N3OS2/c1-10(9-17-2)15-13(18)16-14-8-11-4-6-12(19-3)7-5-11/h4-8,10H,9H2,1-3H3,(H2,15,16,18)/b14-8-/t10-/m1/s1
InChIKeyUZTAGYALXBRCHB-DOQDJBIESA-N
XLogP2.24
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.45
LogP ≤ 52.24
H-Bond Donors ≤ 52
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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Related Compounds

1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
N-[4-[(Z)-[[(2S)-1-methoxypropan-2-yl]carbamothioylhydrazinylidene]methyl]phenyl]acetamide
CID 9175754
1-[(Z)-(4-butoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175911
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176173
1-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176172
1-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784696
1-[(Z)-(2-fluorophenyl)methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9175967
1-[(Z)-[3-methoxy-4-(2-methylpropoxy)phenyl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9176136
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-[(2S)-1-methoxypropan-2-yl]-3-[(Z)-(3-prop-2-enoxyphenyl)methylideneamino]thiourea
CID 9175686
1-[(Z)-[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-3-[(2R)-1-methoxypropan-2-yl]thiourea
CID 9176133
1-[(Z)-(2,3-dichlorophenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 9175874

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The IUPAC name of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea (CID 9176021) is 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea.
What is the SMILES notation for 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The canonical SMILES for 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea is COC[C@@H](C)NC(=S)N/N=C\c1ccc(SC)cc1.
What is the InChIKey of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
The InChIKey is UZTAGYALXBRCHB-DOQDJBIESA-N. The full InChI is InChI=1S/C13H19N3OS2/c1-10(9-17-2)15-13(18)16-14-8-11-4-6-12(19-3)7-5-11/h4-8,10H,9H2,1-3H3,(H2,15,16,18)/b14-8-/t10-/m1/s1.
What are the key properties of 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea?
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea has a molecular weight of 297.45 g/mol, XLogP of 2.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea is sourced from PubChem (CID 9176021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).