1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea

C17H15N7O3S2 — CID 4567512

IUPAC1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N7O3S2/c25-15(21-22-16(28)18-9-11-4-2-1-3-5-11)12-6-7-14(13(8-12)24(26)27)29-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,25)(H2,18,22,28)(H,19,20,23)
InChIKeyHFCOBNFSAYMFGK-UHFFFAOYSA-N
MW429.49 g/mol
LogP2.17
Rot. Bonds6

About 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea

1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea (PubChem CID 4567512) has the molecular formula C17H15N7O3S2 and a molecular weight of 429.49 g/mol. Its IUPAC name is 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea.

Molecular Properties

Compound Name1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea
PubChem CID4567512
Molecular FormulaC17H15N7O3S2
Molecular Weight429.49 g/mol
Exact Mass429.07
IUPAC Name1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea
SMILESO=C(NNC(=S)NCc1ccccc1)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1
InChIInChI=1S/C17H15N7O3S2/c25-15(21-22-16(28)18-9-11-4-2-1-3-5-11)12-6-7-14(13(8-12)24(26)27)29-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,25)(H2,18,22,28)(H,19,20,23)
InChIKeyHFCOBNFSAYMFGK-UHFFFAOYSA-N
XLogP2.17
TPSA137.87 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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

4-nitro-3-(1H-1,2,4-triazol-5-ylsulfanyl)benzoic acid
CID 82784315
1-[[4-(benzylamino)-3-nitrobenzoyl]amino]-3-pentylthiourea
CID 9150303
1-benzyl-3-[(6-chloropyridine-3-carbonyl)amino]thiourea
CID 26837626
N-[2-[(5E)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 98399789
N-[2-[(5Z)-5-(1,3-benzodioxol-5-ylmethylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]ethyl]-3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzamide
CID 6093044
N-[4-hydroxy-3-(1H-1,2,4-triazol-5-ylsulfanyl)naphthalen-1-yl]-4-nitrobenzamide
CID 71699045
4-[2-(benzylamino)-2-oxoethyl]sulfanyl-3-nitrobenzamide
CID 4844598
2-[(E)-[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)phenyl]methylideneamino]guanidine
CID 98005258
1-benzyl-3-[(5-bromopyridine-3-carbonyl)amino]thiourea
CID 7977781
N-benzyl-3-fluoro-4-nitrobenzamide
CID 62682905
N-[(benzylcarbamothioylamino)carbamothioyl]-4-fluorobenzamide
CID 142756981
N-[(3-bromophenyl)methyl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide
CID 55596708

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea?
The IUPAC name of 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea (CID 4567512) is 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea.
What is the SMILES notation for 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea?
The canonical SMILES for 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea is O=C(NNC(=S)NCc1ccccc1)c1ccc(Sc2ncn[nH]2)c([N+](=O)[O-])c1.
What is the InChIKey of 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea?
The InChIKey is HFCOBNFSAYMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7O3S2/c25-15(21-22-16(28)18-9-11-4-2-1-3-5-11)12-6-7-14(13(8-12)24(26)27)29-17-19-10-20-23-17/h1-8,10H,9H2,(H,21,25)(H2,18,22,28)(H,19,20,23).
What are the key properties of 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea?
1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea has a molecular weight of 429.49 g/mol, XLogP of 2.17, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-3-[[3-nitro-4-(1H-1,2,4-triazol-5-ylsulfanyl)benzoyl]amino]thiourea is sourced from PubChem (CID 4567512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).