1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

C12H21N3OS — CID 9175894

IUPAC1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\[C@@H]1CC=CCC1
InChIInChI=1S/C12H21N3OS/c1-10(9-16-2)14-12(17)15-13-8-11-6-4-3-5-7-11/h3-4,8,10-11H,5-7,9H2,1-2H3,(H2,14,15,17)/b13-8-/t10-,11+/m0/s1
InChIKeyXHUBSPOMZXXNOQ-LAZWVFLGSA-N
MW255.39 g/mol
LogP1.83
Rot. Bonds5

About 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea

1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (PubChem CID 9175894) has the molecular formula C12H21N3OS and a molecular weight of 255.39 g/mol. Its IUPAC name is 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.

Molecular Properties

Compound Name1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
PubChem CID9175894
Molecular FormulaC12H21N3OS
Molecular Weight255.39 g/mol
Exact Mass255.14
IUPAC Name1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
SMILESCOC[C@H](C)NC(=S)N/N=C\[C@@H]1CC=CCC1
InChIInChI=1S/C12H21N3OS/c1-10(9-16-2)14-12(17)15-13-8-11-6-4-3-5-7-11/h3-4,8,10-11H,5-7,9H2,1-2H3,(H2,14,15,17)/b13-8-/t10-,11+/m0/s1
InChIKeyXHUBSPOMZXXNOQ-LAZWVFLGSA-N
XLogP1.83
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-(cyclohex-3-en-1-ylmethylideneamino)-3-propan-2-ylthiourea
CID 3609168
methyl N-[(E)-cyclohex-3-en-1-ylmethylideneamino]carbamodithioate
CID 170856160
N'-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-N-propan-2-yloxamide
CID 9351479
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(2,4,6-trimethylphenyl)methylideneamino]thiourea
CID 9176040
1-(1-methoxypropan-2-yl)-3-[(Z)-(3-methylcyclopent-2-en-1-ylidene)amino]thiourea
CID 75412833
1-[(E)-(4-hydroxyphenyl)methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea
CID 135784660
1-[(2R)-1-methoxypropan-2-yl]-3-[(Z)-(4-methylsulfanylphenyl)methylideneamino]thiourea
CID 9176021
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
N-[(Z)-[(1R)-cyclohex-3-en-1-yl]methylideneamino]octanamide
CID 98462475
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

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The IUPAC name of 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea (CID 9175894) is 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea.
What is the SMILES notation for 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The canonical SMILES for 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is COC[C@H](C)NC(=S)N/N=C\[C@@H]1CC=CCC1.
What is the InChIKey of 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
The InChIKey is XHUBSPOMZXXNOQ-LAZWVFLGSA-N. The full InChI is InChI=1S/C12H21N3OS/c1-10(9-16-2)14-12(17)15-13-8-11-6-4-3-5-7-11/h3-4,8,10-11H,5-7,9H2,1-2H3,(H2,14,15,17)/b13-8-/t10-,11+/m0/s1.
What are the key properties of 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea?
1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea has a molecular weight of 255.39 g/mol, XLogP of 1.83, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-3-[(2S)-1-methoxypropan-2-yl]thiourea is sourced from PubChem (CID 9175894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).