1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea

C15H16N4O3S2 — CID 3719927

IUPAC1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
SMILESCCCc1cc(C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H16N4O3S2/c1-2-4-13-7-10(9-24-13)14(20)17-18-15(23)16-11-5-3-6-12(8-11)19(21)22/h3,5-9H,2,4H2,1H3,(H,17,20)(H2,16,18,23)
InChIKeyNYYCRHSRKZYGML-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.24
Rot. Bonds5

About 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea

1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea (PubChem CID 3719927) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
PubChem CID3719927
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC Name1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea
SMILESCCCc1cc(C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cs1
InChIInChI=1S/C15H16N4O3S2/c1-2-4-13-7-10(9-24-13)14(20)17-18-15(23)16-11-5-3-6-12(8-11)19(21)22/h3,5-9H,2,4H2,1H3,(H,17,20)(H2,16,18,23)
InChIKeyNYYCRHSRKZYGML-UHFFFAOYSA-N
XLogP3.24
TPSA96.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_C(9)', '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

1-(3-nitrophenyl)-3-(pyridine-4-carbonylamino)thiourea
CID 86572691
1-[(2-methylfuran-3-carbonyl)amino]-3-(3-nitrophenyl)thiourea
CID 3520601
4-ethyl-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 17099908
5-bromo-N-(3-nitrophenyl)thiophene-3-carboxamide
CID 43424540
2-[[4-ethyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]-N-(3-nitrophenyl)acetamide
CID 19719396
4-butoxy-N-[(3-nitrophenyl)carbamothioyl]benzamide
CID 2288945
N-[(3-nitrophenyl)carbamothioyl]thiophene-2-carboxamide
CID 739011
ethyl N-[(3-nitrophenyl)carbamothioyl]carbamate
CID 134110152
N-(3-nitrophenyl)-2-[[4-propyl-5-(5-propylthiophen-3-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 19719706
3-[(3-nitrobenzoyl)carbamothioylamino]-N-propylbenzamide
CID 17223003
N-[[(3-nitrobenzoyl)amino]carbamothioyl]acetamide
CID 3548289
1-[[2-(1-adamantyl)acetyl]amino]-3-(3-nitrophenyl)thiourea
CID 17388065

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea (CID 3719927) is 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea is CCCc1cc(C(=O)NNC(=S)Nc2cccc([N+](=O)[O-])c2)cs1.
What is the InChIKey of 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
The InChIKey is NYYCRHSRKZYGML-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-2-4-13-7-10(9-24-13)14(20)17-18-15(23)16-11-5-3-6-12(8-11)19(21)22/h3,5-9H,2,4H2,1H3,(H,17,20)(H2,16,18,23).
What are the key properties of 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea?
1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea has a molecular weight of 364.45 g/mol, XLogP of 3.24, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-3-[(5-propylthiophene-3-carbonyl)amino]thiourea is sourced from PubChem (CID 3719927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).