ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate

C16H19N3O2S — CID 134493537

IUPACethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(S)cc2)cc1N
InChIInChI=1S/C16H19N3O2S/c1-2-21-16(20)19-15-8-5-12(9-14(15)17)18-10-11-3-6-13(22)7-4-11/h3-9,18,22H,2,10,17H2,1H3,(H,19,20)
InChIKeyLSRPOMYLSOWNLR-UHFFFAOYSA-N
MW317.41 g/mol
LogP3.74
Rot. Bonds5

About ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate

ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate (PubChem CID 134493537) has the molecular formula C16H19N3O2S and a molecular weight of 317.41 g/mol. Its IUPAC name is ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
PubChem CID134493537
Molecular FormulaC16H19N3O2S
Molecular Weight317.41 g/mol
Exact Mass317.12
IUPAC Nameethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate
SMILESCCOC(=O)Nc1ccc(NCc2ccc(S)cc2)cc1N
InChIInChI=1S/C16H19N3O2S/c1-2-21-16(20)19-15-8-5-12(9-14(15)17)18-10-11-3-6-13(22)7-4-11/h3-9,18,22H,2,10,17H2,1H3,(H,19,20)
InChIKeyLSRPOMYLSOWNLR-UHFFFAOYSA-N
XLogP3.74
TPSA76.38 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.41
LogP ≤ 53.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;hydrochloride
CID 10020110
ethyl N-[2-amino-4-[[4-(trifluoromethyl)phenyl]methylamino]phenyl]carbamate
CID 10269475
ethyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate;phosphoric acid
CID 72548935
ethyl N-[2-amino-4-[(3-chloro-4-methylanilino)methyl]phenyl]carbamate
CID 10019763
ethyl N-[2-amino-4-[(4-propan-2-ylanilino)methyl]phenyl]carbamate
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ethyl N-[2-amino-4-[(2-fluorophenyl)methylamino]phenyl]carbamate
CID 129011684
hexyl N-[2-amino-4-[(4-fluorophenyl)methylamino]phenyl]carbamate
CID 137420687
ethyl N-[2-amino-4-[(3-methoxy-4-methylthiophen-2-yl)methylamino]phenyl]carbamate
CID 10042590
ethyl N-[2-amino-4-[(2-fluoroanilino)methyl]phenyl]carbamate
CID 11722512
ethyl N-[4-[(4-fluoroanilino)methyl]-2-methylphenyl]carbamate
CID 10266902
ethyl N-[2-amino-4-(1-benzothiophen-3-ylmethylamino)phenyl]carbamate;dihydrochloride
CID 69269790
ethyl N-[4-amino-5-(benzylamino)-2-fluorophenyl]carbamate
CID 134112734

Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate?
The IUPAC name of ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate (CID 134493537) is ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate.
What is the SMILES notation for ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate?
The canonical SMILES for ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate is CCOC(=O)Nc1ccc(NCc2ccc(S)cc2)cc1N.
What is the InChIKey of ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate?
The InChIKey is LSRPOMYLSOWNLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2S/c1-2-21-16(20)19-15-8-5-12(9-14(15)17)18-10-11-3-6-13(22)7-4-11/h3-9,18,22H,2,10,17H2,1H3,(H,19,20).
What are the key properties of ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate?
ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate has a molecular weight of 317.41 g/mol, XLogP of 3.74, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-amino-4-[(4-sulfanylphenyl)methylamino]phenyl]carbamate is sourced from PubChem (CID 134493537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).