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

C11H13N5O5S — CID 171395593

IUPAC1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
SMILESCCCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O5S/c1-2-3-12-11(22)14-13-10(17)7-4-8(15(18)19)6-9(5-7)16(20)21/h4-6H,2-3H2,1H3,(H,13,17)(H2,12,14,22)
InChIKeyUUZBBOSSNRKNMM-UHFFFAOYSA-N
MW327.32 g/mol
LogP1.02
Rot. Bonds5

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

1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea (PubChem CID 171395593) has the molecular formula C11H13N5O5S and a molecular weight of 327.32 g/mol. Its IUPAC name is 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea.

Molecular Properties

Compound Name1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
PubChem CID171395593
Molecular FormulaC11H13N5O5S
Molecular Weight327.32 g/mol
Exact Mass327.06
IUPAC Name1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea
SMILESCCCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C11H13N5O5S/c1-2-3-12-11(22)14-13-10(17)7-4-8(15(18)19)6-9(5-7)16(20)21/h4-6H,2-3H2,1H3,(H,13,17)(H2,12,14,22)
InChIKeyUUZBBOSSNRKNMM-UHFFFAOYSA-N
XLogP1.02
TPSA139.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.32
LogP ≤ 51.02
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-ethylthiourea
CID 155560704
1-N-ethyl-5-nitro-3-N-propylbenzene-1,3-dicarboxamide
CID 90429043
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
1-[(4-fluorobenzoyl)amino]-3-propylthiourea
CID 10611037
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-butyl-3-hydroxy-5-nitrobenzamide
CID 125116137
1-[(2-chloro-5-nitrobenzoyl)amino]-3-pentylthiourea
CID 9220382
1-[(2-chloro-4-nitrobenzoyl)amino]-3-pentylthiourea
CID 9093252
N-[3-[(3,5-dinitrobenzoyl)amino]propyl]-3,5-dinitrobenzamide
CID 4148153

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea?
The IUPAC name of 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea (CID 171395593) is 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea.
What is the SMILES notation for 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea?
The canonical SMILES for 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea is CCCNC(=S)NNC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea?
The InChIKey is UUZBBOSSNRKNMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O5S/c1-2-3-12-11(22)14-13-10(17)7-4-8(15(18)19)6-9(5-7)16(20)21/h4-6H,2-3H2,1H3,(H,13,17)(H2,12,14,22).
What are the key properties of 1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea?
1-[(3,5-dinitrobenzoyl)amino]-3-propylthiourea has a molecular weight of 327.32 g/mol, XLogP of 1.02, 5 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-propylthiourea is sourced from PubChem (CID 171395593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).