1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

C16H16N4O2S — CID 972013

IUPAC1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCn1cc(C(=O)NNC(=S)NCc2ccco2)c2ccccc21
InChIInChI=1S/C16H16N4O2S/c1-20-10-13(12-6-2-3-7-14(12)20)15(21)18-19-16(23)17-9-11-5-4-8-22-11/h2-8,10H,9H2,1H3,(H,18,21)(H2,17,19,23)
InChIKeyCTZJYWPNDXUCOZ-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.08
Rot. Bonds3

About 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea

1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (PubChem CID 972013) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.

Molecular Properties

Compound Name1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
PubChem CID972013
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Name1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
SMILESCn1cc(C(=O)NNC(=S)NCc2ccco2)c2ccccc21
InChIInChI=1S/C16H16N4O2S/c1-20-10-13(12-6-2-3-7-14(12)20)15(21)18-19-16(23)17-9-11-5-4-8-22-11/h2-8,10H,9H2,1H3,(H,18,21)(H2,17,19,23)
InChIKeyCTZJYWPNDXUCOZ-UHFFFAOYSA-N
XLogP2.08
TPSA71.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728966
1-[(1-methylindole-3-carbonyl)amino]-3-pentylthiourea
CID 9187866
N-ethyl-1-methylindole-3-carboxamide
CID 25348690
1-(4-butylphenyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea
CID 8017250
N-(furan-2-ylmethyl)-8-methyl-7-(1-methylindole-3-carbonyl)-6,8-dihydro-5H-imidazo[1,2-a]pyrazine-2-carboxamide
CID 131694067
1-[(1-benzyl-2,3-dimethylindole-5-carbonyl)amino]-3-(furan-2-ylmethyl)thiourea
CID 2207028
3-(4-fluorophenyl)-N-(furan-2-ylmethyl)-3-(1-methylindol-3-yl)propanamide
CID 4266396
1-benzyl-N-[2-(furan-2-ylmethylamino)-2-oxoethyl]indole-3-carboxamide
CID 34241101
N'-(4-chlorobenzoyl)-1-methylindole-3-carbohydrazide
CID 9206903
1-(furan-2-ylmethyl)-3-[(2-phenoxyacetyl)amino]thiourea
CID 4028444
N-[4-methyl-5-[[(1-methylindole-3-carbonyl)amino]carbamoyl]thiophen-2-yl]furan-2-carboxamide
CID 33318793
(E)-4-[2-(furan-2-ylmethylcarbamothioyl)hydrazinyl]-4-oxobut-2-enoic acid
CID 2140288

Frequently Asked Questions

What is the IUPAC name of 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The IUPAC name of 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea (CID 972013) is 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea.
What is the SMILES notation for 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The canonical SMILES for 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is Cn1cc(C(=O)NNC(=S)NCc2ccco2)c2ccccc21.
What is the InChIKey of 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
The InChIKey is CTZJYWPNDXUCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-20-10-13(12-6-2-3-7-14(12)20)15(21)18-19-16(23)17-9-11-5-4-8-22-11/h2-8,10H,9H2,1H3,(H,18,21)(H2,17,19,23).
What are the key properties of 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea?
1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea has a molecular weight of 328.40 g/mol, XLogP of 2.08, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(furan-2-ylmethyl)-3-[(1-methylindole-3-carbonyl)amino]thiourea is sourced from PubChem (CID 972013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).