1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea

C19H21N5O6S2 — CID 5161325

IUPAC1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea
SMILESCC(=O)c1ccc(NC(=S)NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O6S2/c1-13(25)14-2-4-15(5-3-14)20-19(31)22-21-17-7-6-16(12-18(17)24(26)27)32(28,29)23-8-10-30-11-9-23/h2-7,12,21H,8-11H2,1H3,(H2,20,22,31)
InChIKeyMQRNHEAVINRUAL-UHFFFAOYSA-N
MW479.54 g/mol
LogP2.13
Rot. Bonds7

About 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea

1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea (PubChem CID 5161325) has the molecular formula C19H21N5O6S2 and a molecular weight of 479.54 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea
PubChem CID5161325
Molecular FormulaC19H21N5O6S2
Molecular Weight479.54 g/mol
Exact Mass479.09
IUPAC Name1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea
SMILESCC(=O)c1ccc(NC(=S)NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C19H21N5O6S2/c1-13(25)14-2-4-15(5-3-14)20-19(31)22-21-17-7-6-16(12-18(17)24(26)27)32(28,29)23-8-10-30-11-9-23/h2-7,12,21H,8-11H2,1H3,(H2,20,22,31)
InChIKeyMQRNHEAVINRUAL-UHFFFAOYSA-N
XLogP2.13
TPSA142.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_D(8)', '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

N-(4-acetylphenyl)-4-morpholin-4-ylsulfonylbenzamide
CID 1152899
1-(5-chloro-2-nitrophenyl)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 23828394
1-methyl-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 17376071
N-(4-acetylphenyl)-2-hydroxy-5-morpholin-4-ylsulfonylbenzamide
CID 43853441
N-(4-acetylphenyl)-3-morpholin-4-ylsulfonylbenzamide
CID 1081959
4-[(Z)-[(4-morpholin-4-ylsulfonyl-2-nitrophenyl)hydrazinylidene]methyl]benzoic acid
CID 6057612
4-morpholin-4-ylsulfonyl-2-nitro-N-[1-(4-phenylphenyl)ethylideneamino]aniline
CID 3954704
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270
1-(tert-butylamino)-3-(4-morpholin-4-ylsulfonylphenyl)thiourea
CID 2421720
1-(4-methoxyphenyl)-3-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiourea
CID 1176488
N-(2-nitro-4-piperidin-1-ylsulfonylphenyl)acetamide
CID 14226695

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea?
The IUPAC name of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea (CID 5161325) is 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea?
The canonical SMILES for 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea is CC(=O)c1ccc(NC(=S)NNc2ccc(S(=O)(=O)N3CCOCC3)cc2[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea?
The InChIKey is MQRNHEAVINRUAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O6S2/c1-13(25)14-2-4-15(5-3-14)20-19(31)22-21-17-7-6-16(12-18(17)24(26)27)32(28,29)23-8-10-30-11-9-23/h2-7,12,21H,8-11H2,1H3,(H2,20,22,31).
What are the key properties of 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea?
1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea has a molecular weight of 479.54 g/mol, XLogP of 2.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-(4-morpholin-4-ylsulfonyl-2-nitroanilino)thiourea is sourced from PubChem (CID 5161325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).