1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea

C15H20N4O3S — CID 9220431

IUPAC1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3S/c1-2-3-6-11-16-15(23)18-17-14(20)10-9-12-7-4-5-8-13(12)19(21)22/h4-5,7-10H,2-3,6,11H2,1H3,(H,17,20)(H2,16,18,23)/b10-9+
InChIKeyYHVSSNHKUJMWCX-MDZDMXLPSA-N
MW336.42 g/mol
LogP2.29
Rot. Bonds7

About 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea

1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea (PubChem CID 9220431) has the molecular formula C15H20N4O3S and a molecular weight of 336.42 g/mol. Its IUPAC name is 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
PubChem CID9220431
Molecular FormulaC15H20N4O3S
Molecular Weight336.42 g/mol
Exact Mass336.13
IUPAC Name1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)/C=C/c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C15H20N4O3S/c1-2-3-6-11-16-15(23)18-17-14(20)10-9-12-7-4-5-8-13(12)19(21)22/h4-5,7-10H,2-3,6,11H2,1H3,(H,17,20)(H2,16,18,23)/b10-9+
InChIKeyYHVSSNHKUJMWCX-MDZDMXLPSA-N
XLogP2.29
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.42
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

(E)-3-(2-nitrophenyl)-N-octylprop-2-enamide
CID 70513240
1-tert-butyl-3-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]thiourea
CID 9425502
[2-oxo-2-(pentylamino)ethyl] (E)-3-(2-nitrophenyl)prop-2-enoate
CID 9287837
(E)-N'-acetyl-3-(2-nitrophenyl)prop-2-enehydrazide
CID 30769477
(E)-N-(5-hydroxypentyl)-3-(2-nitrophenyl)prop-2-enamide
CID 107319129
(E)-3-(2-nitrophenyl)-N-pent-4-ynylprop-2-enamide
CID 103709018
N-[4-(butylsulfamoyl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 2938761
N-(heptylcarbamothioyl)-2-nitrobenzamide
CID 3498577
(E)-N-[3-(N-ethylanilino)propyl]-3-(2-nitrophenyl)prop-2-enamide
CID 24654889
(E)-N-(heptylcarbamothioyl)-3-phenylprop-2-enamide
CID 6119188
ethyl 3-[3-(2-nitrophenyl)prop-2-enoylamino]propanoate
CID 76930238
(E)-N-(heptylcarbamothioyl)-3-(2-methoxyphenyl)prop-2-enamide
CID 6106605

Frequently Asked Questions

What is the IUPAC name of 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea (CID 9220431) is 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)/C=C/c1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea?
The InChIKey is YHVSSNHKUJMWCX-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H20N4O3S/c1-2-3-6-11-16-15(23)18-17-14(20)10-9-12-7-4-5-8-13(12)19(21)22/h4-5,7-10H,2-3,6,11H2,1H3,(H,17,20)(H2,16,18,23)/b10-9+.
What are the key properties of 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea?
1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea has a molecular weight of 336.42 g/mol, XLogP of 2.29, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(E)-3-(2-nitrophenyl)prop-2-enoyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9220431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).