(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate

C16H18N4O4S — CID 67948272

IUPAC(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
SMILESN/C(=N\CCCc1cccs1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O4S/c17-15(18-9-1-3-14-4-2-10-25-14)19-16(21)24-11-12-5-7-13(8-6-12)20(22)23/h2,4-8,10H,1,3,9,11H2,(H3,17,18,19,21)
InChIKeyIBGNUFWCABVYRB-UHFFFAOYSA-N
MW362.41 g/mol
LogP2.83
Rot. Bonds7

About (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate

(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate (PubChem CID 67948272) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
PubChem CID67948272
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate
SMILESN/C(=N\CCCc1cccs1)NC(=O)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N4O4S/c17-15(18-9-1-3-14-4-2-10-25-14)19-16(21)24-11-12-5-7-13(8-6-12)20(22)23/h2,4-8,10H,1,3,9,11H2,(H3,17,18,19,21)
InChIKeyIBGNUFWCABVYRB-UHFFFAOYSA-N
XLogP2.83
TPSA119.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-nitrophenyl)methyl N-(3-thiophen-2-ylpropyl)carbamate
CID 70512466
2-[4-(4-nitrophenyl)butyl]-1-(2-thiophen-2-ylethyl)guanidine
CID 111805982
benzyl N-[N'-(3-aminopropyl)carbamimidoyl]carbamate
CID 15308290
1-(4-nitrophenyl)-5-thiophen-2-ylpentan-2-ol
CID 63016395
(2S)-5-(diaminomethylideneamino)-2-[(4-nitrophenyl)methoxycarbonylamino]pentanoic acid
CID 15157519
(4-nitrophenyl)methyl N-[(4-nitrophenyl)methyl]carbamate
CID 158564430
1-(3-methoxypropyl)-2-[(4-nitrophenyl)methyl]-3-(2-thiophen-2-ylethyl)guanidine
CID 111494598
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-[[amino(phenylmethoxycarbonylamino)methylidene]amino]-1-(carbamoylhydrazinylidene)(113C)pentan-2-yl]amino]-3-(4-nitrophenyl)-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10771580
methyl (2R)-2-[(4-nitrophenyl)methoxycarbonylamino]propanoate
CID 11822081
4-nitro-N-(2-thiophen-2-ylethyl)aniline
CID 23104820
[2-oxo-2-(2-thiophen-2-ylethylamino)ethyl] 2-(4-nitrophenyl)sulfanylacetate
CID 8944590
2-(3-phenylpropyl)-1-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111024901

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate?
The IUPAC name of (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate (CID 67948272) is (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate.
What is the SMILES notation for (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate?
The canonical SMILES for (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate is N/C(=N\CCCc1cccs1)NC(=O)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate?
The InChIKey is IBGNUFWCABVYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c17-15(18-9-1-3-14-4-2-10-25-14)19-16(21)24-11-12-5-7-13(8-6-12)20(22)23/h2,4-8,10H,1,3,9,11H2,(H3,17,18,19,21).
What are the key properties of (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate?
(4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate has a molecular weight of 362.41 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl N-[N'-(3-thiophen-2-ylpropyl)carbamimidoyl]carbamate is sourced from PubChem (CID 67948272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).