1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea

C12H23N3S — CID 9071727

IUPAC1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea
SMILESCNC(=S)N/N=C1/C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H23N3S/c1-8(2)10-6-5-9(3)7-11(10)14-15-12(16)13-4/h8-10H,5-7H2,1-4H3,(H2,13,15,16)/b14-11-/t9-,10-/m0/s1
InChIKeyMMINZUOKGPKHSB-CRLTZBKTSA-N
MW241.40 g/mol
LogP2.53
Rot. Bonds2

About 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea

1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea (PubChem CID 9071727) has the molecular formula C12H23N3S and a molecular weight of 241.40 g/mol. Its IUPAC name is 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea.

Molecular Properties

Compound Name1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea
PubChem CID9071727
Molecular FormulaC12H23N3S
Molecular Weight241.40 g/mol
Exact Mass241.16
IUPAC Name1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea
SMILESCNC(=S)N/N=C1/C[C@@H](C)CC[C@H]1C(C)C
InChIInChI=1S/C12H23N3S/c1-8(2)10-6-5-9(3)7-11(10)14-15-12(16)13-4/h8-10H,5-7H2,1-4H3,(H2,13,15,16)/b14-11-/t9-,10-/m0/s1
InChIKeyMMINZUOKGPKHSB-CRLTZBKTSA-N
XLogP2.53
TPSA36.42 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.40
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
The IUPAC name of 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea (CID 9071727) is 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea.
What is the SMILES notation for 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
The canonical SMILES for 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea is CNC(=S)N/N=C1/C[C@@H](C)CC[C@H]1C(C)C.
What is the InChIKey of 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
The InChIKey is MMINZUOKGPKHSB-CRLTZBKTSA-N. The full InChI is InChI=1S/C12H23N3S/c1-8(2)10-6-5-9(3)7-11(10)14-15-12(16)13-4/h8-10H,5-7H2,1-4H3,(H2,13,15,16)/b14-11-/t9-,10-/m0/s1.
What are the key properties of 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea?
1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea has a molecular weight of 241.40 g/mol, XLogP of 2.53, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-[(Z)-[(2S,5S)-5-methyl-2-propan-2-ylcyclohexylidene]amino]thiourea is sourced from PubChem (CID 9071727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).