1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea

C20H25N5O3S — CID 9150303

IUPAC1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O3S/c1-2-3-7-12-21-20(29)24-23-19(26)16-10-11-17(18(13-16)25(27)28)22-14-15-8-5-4-6-9-15/h4-6,8-11,13,22H,2-3,7,12,14H2,1H3,(H,23,26)(H2,21,24,29)
InChIKeyKNQGVJHVTJBMDS-UHFFFAOYSA-N
MW415.52 g/mol
LogP3.51
Rot. Bonds9

About 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea

1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea (PubChem CID 9150303) has the molecular formula C20H25N5O3S and a molecular weight of 415.52 g/mol. Its IUPAC name is 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
PubChem CID9150303
Molecular FormulaC20H25N5O3S
Molecular Weight415.52 g/mol
Exact Mass415.17
IUPAC Name1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H25N5O3S/c1-2-3-7-12-21-20(29)24-23-19(26)16-10-11-17(18(13-16)25(27)28)22-14-15-8-5-4-6-9-15/h4-6,8-11,13,22H,2-3,7,12,14H2,1H3,(H,23,26)(H2,21,24,29)
InChIKeyKNQGVJHVTJBMDS-UHFFFAOYSA-N
XLogP3.51
TPSA108.33 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.52
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150291
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
1-[[4-(methylamino)-3-nitrobenzoyl]amino]-3-[(2R)-2-methylheptyl]thiourea
CID 9272424
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
N-(8-azabicyclo[3.2.1]octan-3-yl)-4-(benzylamino)-3-nitrobenzamide;hydrochloride
CID 119459195
3-methyl-4-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823027
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
CID 47020734
methyl 3-[[3-nitro-4-(tetradecylamino)benzoyl]amino]propanoate
CID 67804708
4-(benzylamino)-N-(3-fluorophenyl)-3-nitrobenzamide
CID 9412693

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea (CID 9150303) is 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1ccc(NCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea?
The InChIKey is KNQGVJHVTJBMDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3S/c1-2-3-7-12-21-20(29)24-23-19(26)16-10-11-17(18(13-16)25(27)28)22-14-15-8-5-4-6-9-15/h4-6,8-11,13,22H,2-3,7,12,14H2,1H3,(H,23,26)(H2,21,24,29).
What are the key properties of 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea?
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea has a molecular weight of 415.52 g/mol, XLogP of 3.51, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9150303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).