1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea

C15H18N4OS2 — CID 8618168

IUPAC1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NCc2ccco2)cc1C
InChIInChI=1S/C15H18N4OS2/c1-10-5-6-12(8-11(10)2)17-15(22)19-18-14(21)16-9-13-4-3-7-20-13/h3-8H,9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)
InChIKeyACEWJJIMXWMCGG-UHFFFAOYSA-N
MW334.47 g/mol
LogP2.76
Rot. Bonds3

About 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea

1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea (PubChem CID 8618168) has the molecular formula C15H18N4OS2 and a molecular weight of 334.47 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
PubChem CID8618168
Molecular FormulaC15H18N4OS2
Molecular Weight334.47 g/mol
Exact Mass334.09
IUPAC Name1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea
SMILESCc1ccc(NC(=S)NNC(=S)NCc2ccco2)cc1C
InChIInChI=1S/C15H18N4OS2/c1-10-5-6-12(8-11(10)2)17-15(22)19-18-14(21)16-9-13-4-3-7-20-13/h3-8H,9H2,1-2H3,(H2,16,18,21)(H2,17,19,22)
InChIKeyACEWJJIMXWMCGG-UHFFFAOYSA-N
XLogP2.76
TPSA61.26 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.47
LogP ≤ 52.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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-[(4-propan-2-ylphenyl)carbamothioylamino]thiourea
CID 8619132
1-butyl-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618117
1-(furan-2-ylmethyl)-3-(4-methylsulfanylphenyl)thiourea
CID 8564804
1-[2-(dimethylamino)ethyl]-3-[(3,4-dimethylphenyl)carbamothioylamino]thiourea
CID 8618167
1-(4-fluoroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8669178
1-(4-chloroanilino)-3-(furan-2-ylmethyl)thiourea
CID 8656042
1-(furan-2-ylmethyl)-3-(2,4,6-trimethylphenyl)thiourea;thiourea
CID 163670813
1-(furan-2-ylmethyl)-3-[(2-methylfuran-3-carbonyl)amino]thiourea
CID 8728966
1-[(2R)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-3-(3,4-dimethylphenyl)thiourea
CID 7945101
1-(furan-2-ylmethyl)-3-[[2-(2,4,6-trimethylanilino)acetyl]amino]thiourea
CID 8654191
4-(furan-2-ylmethylcarbamothioylamino)-N-methylbenzamide
CID 8628684
1-(3-cyanophenyl)-3-(furan-2-ylmethyl)thiourea
CID 8614906

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea (CID 8618168) is 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea is Cc1ccc(NC(=S)NNC(=S)NCc2ccco2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
The InChIKey is ACEWJJIMXWMCGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4OS2/c1-10-5-6-12(8-11(10)2)17-15(22)19-18-14(21)16-9-13-4-3-7-20-13/h3-8H,9H2,1-2H3,(H2,16,18,21)(H2,17,19,22).
What are the key properties of 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea?
1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea has a molecular weight of 334.47 g/mol, XLogP of 2.76, 3 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-(furan-2-ylmethylcarbamothioylamino)thiourea is sourced from PubChem (CID 8618168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).