1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

C19H21N5O5S2 — CID 131737969

IUPAC1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O5S2/c25-18(14-5-4-6-16(13-14)24(26)27)21-22-19(30)20-15-7-9-17(10-8-15)31(28,29)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12H2,(H,21,25)(H2,20,22,30)
InChIKeyQAKLAOPQNMLKTQ-UHFFFAOYSA-N
MW463.54 g/mol
LogP2.40
Rot. Bonds5

About 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea

1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (PubChem CID 131737969) has the molecular formula C19H21N5O5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.

Molecular Properties

Compound Name1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
PubChem CID131737969
Molecular FormulaC19H21N5O5S2
Molecular Weight463.54 g/mol
Exact Mass463.10
IUPAC Name1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
SMILESO=C(NNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O5S2/c25-18(14-5-4-6-16(13-14)24(26)27)21-22-19(30)20-15-7-9-17(10-8-15)31(28,29)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12H2,(H,21,25)(H2,20,22,30)
InChIKeyQAKLAOPQNMLKTQ-UHFFFAOYSA-N
XLogP2.40
TPSA133.68 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 52.40
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

3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
1-methyl-N'-(3-nitrobenzoyl)-4-piperidin-1-ylsulfonylpyrrole-2-carbohydrazide
CID 55631351
N-[4-(4-methylpiperidin-1-yl)sulfonylphenyl]-3-nitrobenzamide
CID 1011635
1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
CID 87949909
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-3-nitrobenzamide
CID 17432348
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
4-chloro-3-nitro-N-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]benzamide
CID 5153892
N-(2-methoxy-4-piperidin-1-ylsulfonylphenyl)-3-nitrobenzamide
CID 1300430
3-nitro-N-[[4-[(3-nitrobenzoyl)carbamothioylamino]phenyl]carbamothioyl]benzamide
CID 15530441
1-[(3-chlorobenzoyl)amino]-3-(4-nitrophenyl)thiourea
CID 8017344

Frequently Asked Questions

What is the IUPAC name of 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The IUPAC name of 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea (CID 131737969) is 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea.
What is the SMILES notation for 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The canonical SMILES for 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is O=C(NNC(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
The InChIKey is QAKLAOPQNMLKTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S2/c25-18(14-5-4-6-16(13-14)24(26)27)21-22-19(30)20-15-7-9-17(10-8-15)31(28,29)23-11-2-1-3-12-23/h4-10,13H,1-3,11-12H2,(H,21,25)(H2,20,22,30).
What are the key properties of 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea?
1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea has a molecular weight of 463.54 g/mol, XLogP of 2.40, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea is sourced from PubChem (CID 131737969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).