methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate

C18H24N4O2S — CID 111894083

IUPACmethyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1sccc1C
InChIInChI=1S/C18H24N4O2S/c1-4-19-17(21-12-16-13(2)9-10-25-16)20-11-14-5-7-15(8-6-14)22-18(23)24-3/h5-10H,4,11-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyUZEAHGOEQRTWSB-UHFFFAOYSA-N
MW360.48 g/mol
LogP3.49
Rot. Bonds6

About methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate

methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate (PubChem CID 111894083) has the molecular formula C18H24N4O2S and a molecular weight of 360.48 g/mol. Its IUPAC name is methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
PubChem CID111894083
Molecular FormulaC18H24N4O2S
Molecular Weight360.48 g/mol
Exact Mass360.16
IUPAC Namemethyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate
SMILESCCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1sccc1C
InChIInChI=1S/C18H24N4O2S/c1-4-19-17(21-12-16-13(2)9-10-25-16)20-11-14-5-7-15(8-6-14)22-18(23)24-3/h5-10H,4,11-12H2,1-3H3,(H,22,23)(H2,19,20,21)
InChIKeyUZEAHGOEQRTWSB-UHFFFAOYSA-N
XLogP3.49
TPSA74.75 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.48
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]butanamide
CID 111893905
1-ethyl-2-[(4-hydroxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111987601
1-ethyl-3-[(3-methylthiophen-2-yl)methyl]-2-[[4-(propan-2-yloxymethyl)phenyl]methyl]guanidine
CID 111893015
methyl N-[4-[[[[(2,4-dimethylphenyl)methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111938714
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate
CID 110970081
methyl N-[4-[[[N-ethyl-N'-[(3-fluoro-4-methylphenyl)methyl]carbamimidoyl]amino]methyl]phenyl]carbamate
CID 111847121
2-[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]-N-(4-fluorophenyl)acetamide
CID 111892785
methyl N-[4-[[[ethylamino-[[4-(trifluoromethyl)phenyl]methylamino]methylidene]amino]methyl]phenyl]carbamate
CID 111420023
methyl N-[4-[[[ethylamino-(pyridin-2-ylmethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 110970080
1-ethyl-2-[(3-methoxyphenyl)methyl]-3-[(3-methylthiophen-2-yl)methyl]guanidine
CID 111249335
methyl N-[4-[[[[[4-(dimethylcarbamoyl)phenyl]methylamino]-(ethylamino)methylidene]amino]methyl]phenyl]carbamate;hydroiodide
CID 111875416
3-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]benzamide
CID 111893917

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate?
The IUPAC name of methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate (CID 111894083) is methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate is CCN/C(=N\Cc1ccc(NC(=O)OC)cc1)NCc1sccc1C.
What is the InChIKey of methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate?
The InChIKey is UZEAHGOEQRTWSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2S/c1-4-19-17(21-12-16-13(2)9-10-25-16)20-11-14-5-7-15(8-6-14)22-18(23)24-3/h5-10H,4,11-12H2,1-3H3,(H,22,23)(H2,19,20,21).
What are the key properties of methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate?
methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate has a molecular weight of 360.48 g/mol, XLogP of 3.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[[[ethylamino-[(3-methylthiophen-2-yl)methylamino]methylidene]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 111894083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).