1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea

C21H29N3S — CID 74225556

IUPAC1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
SMILESCN(CCCNC(=S)Nc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H29N3S/c1-21(2,3)17-11-13-18(14-12-17)23-20(25)22-15-8-16-24(4)19-9-6-5-7-10-19/h5-7,9-14H,8,15-16H2,1-4H3,(H2,22,23,25)
InChIKeyDASISXIRTWJJPU-UHFFFAOYSA-N
MW355.55 g/mol
LogP4.80
Rot. Bonds6

About 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea

1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea (PubChem CID 74225556) has the molecular formula C21H29N3S and a molecular weight of 355.55 g/mol. Its IUPAC name is 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea.

Molecular Properties

Compound Name1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
PubChem CID74225556
Molecular FormulaC21H29N3S
Molecular Weight355.55 g/mol
Exact Mass355.21
IUPAC Name1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea
SMILESCN(CCCNC(=S)Nc1ccc(C(C)(C)C)cc1)c1ccccc1
InChIInChI=1S/C21H29N3S/c1-21(2,3)17-11-13-18(14-12-17)23-20(25)22-15-8-16-24(4)19-9-6-5-7-10-19/h5-7,9-14H,8,15-16H2,1-4H3,(H2,22,23,25)
InChIKeyDASISXIRTWJJPU-UHFFFAOYSA-N
XLogP4.80
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.55
LogP ≤ 54.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_urea_A(12)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The IUPAC name of 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea (CID 74225556) is 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea.
What is the SMILES notation for 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The canonical SMILES for 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea is CN(CCCNC(=S)Nc1ccc(C(C)(C)C)cc1)c1ccccc1.
What is the InChIKey of 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea?
The InChIKey is DASISXIRTWJJPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3S/c1-21(2,3)17-11-13-18(14-12-17)23-20(25)22-15-8-16-24(4)19-9-6-5-7-10-19/h5-7,9-14H,8,15-16H2,1-4H3,(H2,22,23,25).
What are the key properties of 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea?
1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea has a molecular weight of 355.55 g/mol, XLogP of 4.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylphenyl)-3-[3-(N-methylanilino)propyl]thiourea is sourced from PubChem (CID 74225556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).