1-propyl-3-[(4-propylphenyl)methyl]thiourea

C14H22N2S — CID 154931628

IUPAC1-propyl-3-[(4-propylphenyl)methyl]thiourea
SMILESCCCNC(=S)NCc1ccc(CCC)cc1
InChIInChI=1S/C14H22N2S/c1-3-5-12-6-8-13(9-7-12)11-16-14(17)15-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,17)
InChIKeyVMEUTJRMHMPKAG-UHFFFAOYSA-N
MW250.41 g/mol
LogP3.01
Rot. Bonds6

About 1-propyl-3-[(4-propylphenyl)methyl]thiourea

1-propyl-3-[(4-propylphenyl)methyl]thiourea (PubChem CID 154931628) has the molecular formula C14H22N2S and a molecular weight of 250.41 g/mol. Its IUPAC name is 1-propyl-3-[(4-propylphenyl)methyl]thiourea.

Molecular Properties

Compound Name1-propyl-3-[(4-propylphenyl)methyl]thiourea
PubChem CID154931628
Molecular FormulaC14H22N2S
Molecular Weight250.41 g/mol
Exact Mass250.15
IUPAC Name1-propyl-3-[(4-propylphenyl)methyl]thiourea
SMILESCCCNC(=S)NCc1ccc(CCC)cc1
InChIInChI=1S/C14H22N2S/c1-3-5-12-6-8-13(9-7-12)11-16-14(17)15-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,17)
InChIKeyVMEUTJRMHMPKAG-UHFFFAOYSA-N
XLogP3.01
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-benzyl-3-propylthiourea
CID 12725927
1-[2-(4-fluorophenyl)ethyl]-3-propylthiourea
CID 19649747
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
1-dodecyl-3-[(4-methylphenyl)methyl]thiourea
CID 19651407
1-[(3-chloro-4-fluorophenyl)methyl]-3-propylthiourea
CID 115602047
1-[(4-bromophenyl)methyl]-3-ethylthiourea
CID 115617009
1-(4-phenylbutyl)-3-propylthiourea
CID 19650176
1-[(3-fluorophenyl)methyl]-3-propylthiourea
CID 115579624
1-propyl-3-(pyridin-3-ylmethyl)thiourea
CID 19686579
1-ethyl-3-[(4-methylsulfanylphenyl)methyl]thiourea
CID 47512467
1-benzyl-3-undecylthiourea
CID 19651318
1-[(4-fluorophenyl)methyl]-3-[1-(4-propylphenyl)ethyl]thiourea
CID 17284516

Frequently Asked Questions

What is the IUPAC name of 1-propyl-3-[(4-propylphenyl)methyl]thiourea?
The IUPAC name of 1-propyl-3-[(4-propylphenyl)methyl]thiourea (CID 154931628) is 1-propyl-3-[(4-propylphenyl)methyl]thiourea.
What is the SMILES notation for 1-propyl-3-[(4-propylphenyl)methyl]thiourea?
The canonical SMILES for 1-propyl-3-[(4-propylphenyl)methyl]thiourea is CCCNC(=S)NCc1ccc(CCC)cc1.
What is the InChIKey of 1-propyl-3-[(4-propylphenyl)methyl]thiourea?
The InChIKey is VMEUTJRMHMPKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2S/c1-3-5-12-6-8-13(9-7-12)11-16-14(17)15-10-4-2/h6-9H,3-5,10-11H2,1-2H3,(H2,15,16,17).
What are the key properties of 1-propyl-3-[(4-propylphenyl)methyl]thiourea?
1-propyl-3-[(4-propylphenyl)methyl]thiourea has a molecular weight of 250.41 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propyl-3-[(4-propylphenyl)methyl]thiourea is sourced from PubChem (CID 154931628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).