(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide

C15H22N4O2S — CID 154988275

IUPAC(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide
SMILESC=NC(=O)[C@H](CCSCC)NC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C15H22N4O2S/c1-3-22-9-8-13(14(20)17-2)19-15(21)18-12-6-4-11(10-16)5-7-12/h4-7,13H,2-3,8-10,16H2,1H3,(H2,18,19,21)/t13-/m0/s1
InChIKeyJBFLMCGOPVEUJT-ZDUSSCGKSA-N
MW322.43 g/mol
LogP2.01
Rot. Bonds8

About (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide

(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide (PubChem CID 154988275) has the molecular formula C15H22N4O2S and a molecular weight of 322.43 g/mol. Its IUPAC name is (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide.

Molecular Properties

Compound Name(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide
PubChem CID154988275
Molecular FormulaC15H22N4O2S
Molecular Weight322.43 g/mol
Exact Mass322.15
IUPAC Name(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide
SMILESC=NC(=O)[C@H](CCSCC)NC(=O)Nc1ccc(CN)cc1
InChIInChI=1S/C15H22N4O2S/c1-3-22-9-8-13(14(20)17-2)19-15(21)18-12-6-4-11(10-16)5-7-12/h4-7,13H,2-3,8-10,16H2,1H3,(H2,18,19,21)/t13-/m0/s1
InChIKeyJBFLMCGOPVEUJT-ZDUSSCGKSA-N
XLogP2.01
TPSA96.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.43
LogP ≤ 52.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)carbamoylamino]-4-ethylsulfanylbutanoic acid
CID 108783530
1-[4-(aminomethyl)phenyl]-3-[1-(4-fluorophenyl)ethyl]urea
CID 61499885
1-[4-(aminomethyl)phenyl]-3-(1-phenylpropyl)urea
CID 62306433
(2S,3S)-2-[[(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-methylsulfanylbutanoyl]amino]-N-[2-(2,5-dioxopyrrol-1-yl)ethyl]-3-methylpentanamide;2,2,2-trifluoroacetic acid
CID 175704904
1-[4-(aminomethyl)phenyl]-3-(3-methylbutyl)urea
CID 43132978
2-[(4-aminophenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 108896964
2-[5-(4-ethylsulfanylbutan-2-ylcarbamoylamino)-2-pyridinyl]acetic acid
CID 107340877
1-(1-amino-1-sulfanylidenebutan-2-yl)-3-(4-fluorophenyl)urea
CID 61124797
1-[4-(aminomethyl)phenyl]-3-(4-bromophenyl)urea
CID 68938927
1-[4-(aminomethyl)phenyl]-3-[4-(dimethylamino)phenyl]urea
CID 43617199
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
(2R)-2-[(4-carbamoylphenyl)carbamoylamino]-4-methylsulfanylbutanoic acid
CID 104909796

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide?
The IUPAC name of (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide (CID 154988275) is (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide.
What is the SMILES notation for (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide?
The canonical SMILES for (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide is C=NC(=O)[C@H](CCSCC)NC(=O)Nc1ccc(CN)cc1.
What is the InChIKey of (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide?
The InChIKey is JBFLMCGOPVEUJT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H22N4O2S/c1-3-22-9-8-13(14(20)17-2)19-15(21)18-12-6-4-11(10-16)5-7-12/h4-7,13H,2-3,8-10,16H2,1H3,(H2,18,19,21)/t13-/m0/s1.
What are the key properties of (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide?
(2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide has a molecular weight of 322.43 g/mol, XLogP of 2.01, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-(aminomethyl)phenyl]carbamoylamino]-4-ethylsulfanyl-N-methylidenebutanamide is sourced from PubChem (CID 154988275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).