1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea

C19H29N5O3S — CID 9150291

IUPAC1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H29N5O3S/c1-2-3-6-11-20-19(28)22-21-18(25)15-9-10-16(17(14-15)24(26)27)23-12-7-4-5-8-13-23/h9-10,14H,2-8,11-13H2,1H3,(H,21,25)(H2,20,22,28)
InChIKeySREQVPNFIHJFEX-UHFFFAOYSA-N
MW407.54 g/mol
LogP3.27
Rot. Bonds7

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

1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea (PubChem CID 9150291) has the molecular formula C19H29N5O3S and a molecular weight of 407.54 g/mol. Its IUPAC name is 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea.

Molecular Properties

Compound Name1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea
PubChem CID9150291
Molecular FormulaC19H29N5O3S
Molecular Weight407.54 g/mol
Exact Mass407.20
IUPAC Name1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea
SMILESCCCCCNC(=S)NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H29N5O3S/c1-2-3-6-11-20-19(28)22-21-18(25)15-9-10-16(17(14-15)24(26)27)23-12-7-4-5-8-13-23/h9-10,14H,2-8,11-13H2,1H3,(H,21,25)(H2,20,22,28)
InChIKeySREQVPNFIHJFEX-UHFFFAOYSA-N
XLogP3.27
TPSA99.54 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
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-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-(5-pentyl-1,3,4-thiadiazol-2-yl)-4-pyrrolidin-1-ylbenzamide
CID 26209848
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
N'-[4-(azepan-1-yl)-3-nitrobenzoyl]-2-methylfuran-3-carbohydrazide
CID 9158258
4-methyl-3-nitro-N-(pentylcarbamothioyl)benzamide
CID 18823026
N-(1-hydroxybutan-2-yl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 110878190
N'-(2-hydroxybenzoyl)-3-nitro-4-pyrrolidin-1-ylbenzohydrazide
CID 27694002
N-(2-amino-2-methylpropyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119627218
N-[(3,4-dimethylphenyl)carbamothioyl]-3-nitro-4-piperidin-1-ylbenzamide
CID 22775998

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea?
The IUPAC name of 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea (CID 9150291) is 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea.
What is the SMILES notation for 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea?
The canonical SMILES for 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea is CCCCCNC(=S)NNC(=O)c1ccc(N2CCCCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea?
The InChIKey is SREQVPNFIHJFEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O3S/c1-2-3-6-11-20-19(28)22-21-18(25)15-9-10-16(17(14-15)24(26)27)23-12-7-4-5-8-13-23/h9-10,14H,2-8,11-13H2,1H3,(H,21,25)(H2,20,22,28).
What are the key properties of 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea?
1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea has a molecular weight of 407.54 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]-3-pentylthiourea is sourced from PubChem (CID 9150291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).