1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea

C13H25N3OS — CID 7689651

IUPAC1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea
SMILESCOCCNC(=S)N/N=C1/C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C13H25N3OS/c1-10-7-11(9-13(2,3)8-10)15-16-12(18)14-5-6-17-4/h10H,5-9H2,1-4H3,(H2,14,16,18)/b15-11-/t10-/m1/s1
InChIKeyXNRQGFRCISDTHB-BXSDCGNMSA-N
MW271.43 g/mol
LogP2.30
Rot. Bonds4

About 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea

1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea (PubChem CID 7689651) has the molecular formula C13H25N3OS and a molecular weight of 271.43 g/mol. Its IUPAC name is 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea
PubChem CID7689651
Molecular FormulaC13H25N3OS
Molecular Weight271.43 g/mol
Exact Mass271.17
IUPAC Name1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea
SMILESCOCCNC(=S)N/N=C1/C[C@@H](C)CC(C)(C)C1
InChIInChI=1S/C13H25N3OS/c1-10-7-11(9-13(2,3)8-10)15-16-12(18)14-5-6-17-4/h10H,5-9H2,1-4H3,(H2,14,16,18)/b15-11-/t10-/m1/s1
InChIKeyXNRQGFRCISDTHB-BXSDCGNMSA-N
XLogP2.30
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-methoxyethyl)-3-[(4-methylcyclohexylidene)amino]thiourea
CID 7934500
[(E)-(3,3,5-trimethylcyclohexylidene)amino]urea
CID 6181691
[[(5S)-3,3,5-trimethylcyclohexylidene]amino]urea
CID 6934624
N-[[(5R)-3,3,5-trimethylcyclohexylidene]amino]cyclopropanecarboxamide
CID 129434317
1-[(Z)-3,4-dihydro-1H-naphthalen-2-ylideneamino]-3-(2-methoxyethyl)thiourea
CID 9410666
2-(2-methoxyphenoxy)-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]acetamide
CID 7689241
1-(3,3-dimethylcyclopentyl)-3-(2-methoxyethyl)thiourea
CID 115880253
1-(3-methoxypropyl)-3-(3,3,5-trimethylcyclohexyl)thiourea
CID 19652674
1-(2-methoxyethyl)-3-(2,2,3,3-tetramethylcyclopropyl)thiourea
CID 115674490
4-amino-3,5,6-trichloro-N-[(Z)-[(5R)-3,3,5-trimethylcyclohexylidene]amino]pyridin-1-ium-2-carboxamide
CID 135830107
2-(4-cyanophenoxy)-N-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]acetamide
CID 9316535
2-(thiophen-2-ylsulfonylamino)-N-[(E)-(3,3,5-trimethylcyclohexylidene)amino]benzamide
CID 42912536

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea?
The IUPAC name of 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea (CID 7689651) is 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea.
What is the SMILES notation for 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea?
The canonical SMILES for 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea is COCCNC(=S)N/N=C1/C[C@@H](C)CC(C)(C)C1.
What is the InChIKey of 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea?
The InChIKey is XNRQGFRCISDTHB-BXSDCGNMSA-N. The full InChI is InChI=1S/C13H25N3OS/c1-10-7-11(9-13(2,3)8-10)15-16-12(18)14-5-6-17-4/h10H,5-9H2,1-4H3,(H2,14,16,18)/b15-11-/t10-/m1/s1.
What are the key properties of 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea?
1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea has a molecular weight of 271.43 g/mol, XLogP of 2.30, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethyl)-3-[(Z)-[(5S)-3,3,5-trimethylcyclohexylidene]amino]thiourea is sourced from PubChem (CID 7689651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).