1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea

C10H14BrN3O2S — CID 5108935

IUPAC1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea
SMILESCCCCNC(=S)NNC(=O)c1ccc(Br)o1
InChIInChI=1S/C10H14BrN3O2S/c1-2-3-6-12-10(17)14-13-9(15)7-4-5-8(11)16-7/h4-5H,2-3,6H2,1H3,(H,13,15)(H2,12,14,17)
InChIKeyIUTONUKIQOIPTI-UHFFFAOYSA-N
MW320.21 g/mol
LogP1.95
Rot. Bonds4

About 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea

1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea (PubChem CID 5108935) has the molecular formula C10H14BrN3O2S and a molecular weight of 320.21 g/mol. Its IUPAC name is 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea.

Molecular Properties

Compound Name1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea
PubChem CID5108935
Molecular FormulaC10H14BrN3O2S
Molecular Weight320.21 g/mol
Exact Mass319.00
IUPAC Name1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea
SMILESCCCCNC(=S)NNC(=O)c1ccc(Br)o1
InChIInChI=1S/C10H14BrN3O2S/c1-2-3-6-12-10(17)14-13-9(15)7-4-5-8(11)16-7/h4-5H,2-3,6H2,1H3,(H,13,15)(H2,12,14,17)
InChIKeyIUTONUKIQOIPTI-UHFFFAOYSA-N
XLogP1.95
TPSA66.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.21
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-((5-hex-1-yn-1-ylfuran-2-yl)carbonyl)-N-methylhydrazinecarbothioamide
CID 2823014
1-Benzyl-3-[(5-bromofuran-2-carbonyl)amino]thiourea
CID 999669
2-(2-furoyl)-N-isobutylhydrazinecarbothioamide
CID 1767443
2-(2-furoyl)-N-(2-methoxyethyl)hydrazinecarbothioamide
CID 2208072
1-Butyl-3-[[2-furanyl(oxo)methyl]amino]thiourea
CID 4071290
2-(2-furoyl)-N-(2-methyl-2-propen-1-yl)hydrazinecarbothioamide
CID 2247488
5-Bromofuran-2-carbohydrazide
CID 468636
5-bromo-N-{[(tetrahydro-2-furanylmethyl)amino]carbonothioyl}-2-furamide
CID 2927786
N-allyl-2-(2-furoyl)hydrazinecarbothioamide
CID 1719062
N-allyl-2-(5-bromo-2-furoyl)hydrazinecarbothioamide
CID 1767615
5-bromo-N-({2-[(4-methoxyphenoxy)acetyl]hydrazino}carbothioyl)-2-furamide
CID 1791133
N-butyl-2-(2-furoyl)hydrazinecarboxamide
CID 4642065

Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea?
The IUPAC name of 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea (CID 5108935) is 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea.
What is the SMILES notation for 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea?
The canonical SMILES for 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea is CCCCNC(=S)NNC(=O)c1ccc(Br)o1.
What is the InChIKey of 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea?
The InChIKey is IUTONUKIQOIPTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrN3O2S/c1-2-3-6-12-10(17)14-13-9(15)7-4-5-8(11)16-7/h4-5H,2-3,6H2,1H3,(H,13,15)(H2,12,14,17).
What are the key properties of 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea?
1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea has a molecular weight of 320.21 g/mol, XLogP of 1.95, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromofuran-2-carbonyl)amino]-3-butylthiourea is sourced from PubChem (CID 5108935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).