1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea

C19H21N7OS — CID 8626706

IUPAC1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea
SMILESCCCNC(=S)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H21N7OS/c1-2-12-20-19(28)23-22-18(27)16-10-8-14(9-11-16)13-26-24-17(21-25-26)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,22,27)(H2,20,23,28)
InChIKeyZZRNNFMZIXOMQG-UHFFFAOYSA-N
MW395.49 g/mol
LogP1.91
Rot. Bonds6

About 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea

1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea (PubChem CID 8626706) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea.

Molecular Properties

Compound Name1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea
PubChem CID8626706
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea
SMILESCCCNC(=S)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1
InChIInChI=1S/C19H21N7OS/c1-2-12-20-19(28)23-22-18(27)16-10-8-14(9-11-16)13-26-24-17(21-25-26)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,22,27)(H2,20,23,28)
InChIKeyZZRNNFMZIXOMQG-UHFFFAOYSA-N
XLogP1.91
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-N-methyl-3-[[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]carbamoyl]benzamide
CID 154859144
N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]naphthalene-2-carbohydrazide
CID 24541843
5-bromo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]pyridine-3-carbohydrazide
CID 27709879
2-ethylsulfanyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24658106
3,4-dimethyl-N-[2-oxo-2-[2-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]hydrazinyl]ethyl]benzamide
CID 24541956
6-oxo-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]-1H-pyridine-3-carbohydrazide
CID 24541890
3-(methoxymethyl)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541935
3-(dimethylamino)-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541850
3,5-dimethoxy-4-methyl-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 46652930
2,3-dichloro-N'-[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]benzohydrazide
CID 24541848
N'-(2-benzylsulfanylpropanoyl)-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 55792292
N'-[3-(3-chloro-4-methylphenyl)propanoyl]-4-[(5-phenyltetrazol-2-yl)methyl]benzohydrazide
CID 24586128

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea?
The IUPAC name of 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea (CID 8626706) is 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea.
What is the SMILES notation for 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea?
The canonical SMILES for 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea is CCCNC(=S)NNC(=O)c1ccc(Cn2nnc(-c3ccccc3)n2)cc1.
What is the InChIKey of 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea?
The InChIKey is ZZRNNFMZIXOMQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-2-12-20-19(28)23-22-18(27)16-10-8-14(9-11-16)13-26-24-17(21-25-26)15-6-4-3-5-7-15/h3-11H,2,12-13H2,1H3,(H,22,27)(H2,20,23,28).
What are the key properties of 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea?
1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea has a molecular weight of 395.49 g/mol, XLogP of 1.91, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[(5-phenyltetrazol-2-yl)methyl]benzoyl]amino]-3-propylthiourea is sourced from PubChem (CID 8626706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).