[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea

C16H23N3OS — CID 168534501

IUPAC[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COCC1CCCCC1
InChIInChI=1S/C16H23N3OS/c17-16(21)19-18-10-14-8-4-5-9-15(14)12-20-11-13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11-12H2,(H3,17,19,21)
InChIKeyIMVJLIFXYFPBFQ-UHFFFAOYSA-N
MW305.45 g/mol
LogP2.95
Rot. Bonds6

About [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea

[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea (PubChem CID 168534501) has the molecular formula C16H23N3OS and a molecular weight of 305.45 g/mol. Its IUPAC name is [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea.

Molecular Properties

Compound Name[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea
PubChem CID168534501
Molecular FormulaC16H23N3OS
Molecular Weight305.45 g/mol
Exact Mass305.16
IUPAC Name[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea
SMILESNC(=S)NN=Cc1ccccc1COCC1CCCCC1
InChIInChI=1S/C16H23N3OS/c17-16(21)19-18-10-14-8-4-5-9-15(14)12-20-11-13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11-12H2,(H3,17,19,21)
InChIKeyIMVJLIFXYFPBFQ-UHFFFAOYSA-N
XLogP2.95
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.45
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

[[2-(oxolan-2-ylmethoxymethyl)phenyl]methylideneamino]thiourea
CID 168534500
2-(cyclohexylmethoxymethyl)benzaldehyde
CID 91656697
[2-(cyclopropylmethoxymethyl)phenyl]methylidenehydrazine
CID 168529536
N-[[2-(cyclopropylmethoxymethyl)phenyl]methylideneamino]aniline
CID 169382151
[[2-[(4-fluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534550
[[2-[(3,4,5-trifluorophenoxy)methyl]phenyl]methylideneamino]thiourea
CID 168534625
[(E)-[2-[[2,4,5-tris[[2-[(E)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139236029
[[4-(cyclohexyloxymethyl)phenyl]methylideneamino]thiourea
CID 168534487
[[2-(1,3-dioxan-2-yl)phenyl]methylideneamino]thiourea
CID 168535084
[(Z)-[4-[[2-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]phenoxy]methyl]phenyl]methoxy]phenyl]methylideneamino]thiourea
CID 139235234
4-(cyclohexylmethoxymethyl)-3-methylbenzenecarbothioamide
CID 114482260
3-[2-(cyclohexylmethoxymethyl)phenyl]prop-2-yn-1-ol
CID 62383396

Frequently Asked Questions

What is the IUPAC name of [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea?
The IUPAC name of [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea (CID 168534501) is [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea.
What is the SMILES notation for [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea?
The canonical SMILES for [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea is NC(=S)NN=Cc1ccccc1COCC1CCCCC1.
What is the InChIKey of [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea?
The InChIKey is IMVJLIFXYFPBFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3OS/c17-16(21)19-18-10-14-8-4-5-9-15(14)12-20-11-13-6-2-1-3-7-13/h4-5,8-10,13H,1-3,6-7,11-12H2,(H3,17,19,21).
What are the key properties of [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea?
[[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea has a molecular weight of 305.45 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-(cyclohexylmethoxymethyl)phenyl]methylideneamino]thiourea is sourced from PubChem (CID 168534501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).