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

C10H10N4O3S — CID 102535057

IUPAC[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
SMILESNC(=S)NNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3S/c11-10(18)13-12-9(15)5-4-7-2-1-3-8(6-7)14(16)17/h1-6H,(H,12,15)(H3,11,13,18)/b5-4+
InChIKeyQHRCFLUOMDNJNY-SNAWJCMRSA-N
MW266.28 g/mol
LogP0.47
Rot. Bonds3

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

[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea (PubChem CID 102535057) has the molecular formula C10H10N4O3S and a molecular weight of 266.28 g/mol. Its IUPAC name is [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea.

Molecular Properties

Compound Name[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
PubChem CID102535057
Molecular FormulaC10H10N4O3S
Molecular Weight266.28 g/mol
Exact Mass266.05
IUPAC Name[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea
SMILESNC(=S)NNC(=O)/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H10N4O3S/c11-10(18)13-12-9(15)5-4-7-2-1-3-8(6-7)14(16)17/h1-6H,(H,12,15)(H3,11,13,18)/b5-4+
InChIKeyQHRCFLUOMDNJNY-SNAWJCMRSA-N
XLogP0.47
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.28
LogP ≤ 50.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

3-(3-nitrophenyl)prop-2-enamide
CID 692292
(E)-3-(3-nitrophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5374478
N'-[(E)-3-(3-nitrophenyl)prop-2-enoyl]-2-pyrrol-1-ylbenzohydrazide
CID 9314025
3-nitro-N'-(3-phenylprop-2-enoyl)benzohydrazide
CID 3738377
3-(3-nitrophenyl)-N-(phenylcarbamothioyl)prop-2-enamide
CID 884662
N'-[3-(3-nitrophenyl)prop-2-enoyl]adamantane-1-carbohydrazide
CID 3990860
4-[2-[(E)-3-(3-nitrophenyl)prop-2-enoyl]hydrazinyl]-4-oxo-N-phenylbutanamide
CID 17176089
(E)-N'-[2-(2-methoxyphenoxy)acetyl]-3-(3-nitrophenyl)prop-2-enehydrazide
CID 7943372
3-(3-nitrophenyl)-N-[6-[3-(3-nitrophenyl)prop-2-enoylamino]-2-pyridinyl]prop-2-enamide
CID 4992923
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285
(E)-N-(1-hydroxypropan-2-yl)-3-(3-nitrophenyl)prop-2-enamide
CID 43419229
N'-[(E)-3-(3-chlorophenyl)prop-2-enoyl]-3-nitrobenzohydrazide
CID 8713168

Frequently Asked Questions

What is the IUPAC name of [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea?
The IUPAC name of [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea (CID 102535057) is [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea.
What is the SMILES notation for [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea?
The canonical SMILES for [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea is NC(=S)NNC(=O)/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea?
The InChIKey is QHRCFLUOMDNJNY-SNAWJCMRSA-N. The full InChI is InChI=1S/C10H10N4O3S/c11-10(18)13-12-9(15)5-4-7-2-1-3-8(6-7)14(16)17/h1-6H,(H,12,15)(H3,11,13,18)/b5-4+.
What are the key properties of [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea?
[[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea has a molecular weight of 266.28 g/mol, XLogP of 0.47, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [[(E)-3-(3-nitrophenyl)prop-2-enoyl]amino]thiourea is sourced from PubChem (CID 102535057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).