1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea

C19H21N5O5S2 — CID 87949909

IUPAC1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
SMILESNC(=O)N(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O5S2/c20-18(25)23(15-5-4-6-16(13-15)24(26)27)19(30)21-14-7-9-17(10-8-14)31(28,29)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12H2,(H2,20,25)(H,21,30)
InChIKeySHCSDBLBAZGIPR-UHFFFAOYSA-N
MW463.54 g/mol
LogP3.05
Rot. Bonds5

About 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea

1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea (PubChem CID 87949909) has the molecular formula C19H21N5O5S2 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
PubChem CID87949909
Molecular FormulaC19H21N5O5S2
Molecular Weight463.54 g/mol
Exact Mass463.10
IUPAC Name1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
SMILESNC(=O)N(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C19H21N5O5S2/c20-18(25)23(15-5-4-6-16(13-15)24(26)27)19(30)21-14-7-9-17(10-8-14)31(28,29)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12H2,(H2,20,25)(H,21,30)
InChIKeySHCSDBLBAZGIPR-UHFFFAOYSA-N
XLogP3.05
TPSA138.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
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-(4-bromo-3-chlorophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea
CID 87950044
3-nitro-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 1011529
1-[(3-nitrobenzoyl)amino]-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 131737969
2-chloro-N-(3-nitrophenyl)-5-piperidin-1-ylsulfonylbenzamide
CID 1381657
(2S)-2-(3-nitrophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7865173
N-(4-nitrophenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2965881
1-(4-nitrophenyl)-3-(3-pyrrolidin-1-ylsulfonylphenyl)urea
CID 8002734
3-nitro-N-(3-piperidin-1-ylsulfonylphenyl)benzamide
CID 7759828
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(dimethylamino)-5-nitrobenzamide
CID 55341891
N-[3-(azepan-1-ylsulfonyl)phenyl]-3,5-dinitrobenzamide
CID 13098766
4-[[2-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]acetyl]amino]benzamide
CID 15995999
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
The IUPAC name of 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea (CID 87949909) is 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea.
What is the SMILES notation for 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
The canonical SMILES for 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea is NC(=O)N(C(=S)Nc1ccc(S(=O)(=O)N2CCCCC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
The InChIKey is SHCSDBLBAZGIPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N5O5S2/c20-18(25)23(15-5-4-6-16(13-15)24(26)27)19(30)21-14-7-9-17(10-8-14)31(28,29)22-11-2-1-3-12-22/h4-10,13H,1-3,11-12H2,(H2,20,25)(H,21,30).
What are the key properties of 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea?
1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea has a molecular weight of 463.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-1-[(4-piperidin-1-ylsulfonylphenyl)carbamothioyl]urea is sourced from PubChem (CID 87949909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).