1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea

C10H11N5O5S — CID 155560704

IUPAC1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O5S/c1-2-11-10(21)13-12-9(16)6-3-7(14(17)18)5-8(4-6)15(19)20/h3-5H,2H2,1H3,(H,12,16)(H2,11,13,21)
InChIKeyCTPBDEYTMPLLKX-UHFFFAOYSA-N
MW313.30 g/mol
LogP0.63
Rot. Bonds4

About 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea

1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea (PubChem CID 155560704) has the molecular formula C10H11N5O5S and a molecular weight of 313.30 g/mol. Its IUPAC name is 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea.

Molecular Properties

Compound Name1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
PubChem CID155560704
Molecular FormulaC10H11N5O5S
Molecular Weight313.30 g/mol
Exact Mass313.05
IUPAC Name1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea
SMILESCCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C10H11N5O5S/c1-2-11-10(21)13-12-9(16)6-3-7(14(17)18)5-8(4-6)15(19)20/h3-5H,2H2,1H3,(H,12,16)(H2,11,13,21)
InChIKeyCTPBDEYTMPLLKX-UHFFFAOYSA-N
XLogP0.63
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.30
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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

1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
CID 171395593
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
N-[3-[2-(ethylcarbamothioyl)hydrazinyl]-3-oxopropyl]-4-nitrobenzamide
CID 7977380
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[1-(ethylamino)-3-hydroxy-1-oxopropan-2-yl]-3,5-dinitrobenzamide
CID 122197720
N-[2-(ethylcarbamoyl)phenyl]-3,5-dinitrobenzamide
CID 4949361
N-acetyl-3,5-dinitrobenzamide
CID 142668942
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
1-[(3-chlorobenzoyl)amino]-3-ethylthiourea
CID 4029166
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea?
The IUPAC name of 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea (CID 155560704) is 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea.
What is the SMILES notation for 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea?
The canonical SMILES for 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea is CCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea?
The InChIKey is CTPBDEYTMPLLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N5O5S/c1-2-11-10(21)13-12-9(16)6-3-7(14(17)18)5-8(4-6)15(19)20/h3-5H,2H2,1H3,(H,12,16)(H2,11,13,21).
What are the key properties of 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea?
1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea has a molecular weight of 313.30 g/mol, XLogP of 0.63, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dinitrobenzoyl)amino]-3-ethylthiourea is sourced from PubChem (CID 155560704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).