1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea

C18H31N3O2S — CID 149335506

IUPAC1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea
SMILESCC(C)NCc1ccc(NC(=S)NCCOCCOC(C)C)cc1
InChIInChI=1S/C18H31N3O2S/c1-14(2)20-13-16-5-7-17(8-6-16)21-18(24)19-9-10-22-11-12-23-15(3)4/h5-8,14-15,20H,9-13H2,1-4H3,(H2,19,21,24)
InChIKeyYDDOZOUMPASQSS-UHFFFAOYSA-N
MW353.53 g/mol
LogP2.91
Rot. Bonds11

About 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea

1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea (PubChem CID 149335506) has the molecular formula C18H31N3O2S and a molecular weight of 353.53 g/mol. Its IUPAC name is 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea.

Molecular Properties

Compound Name1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea
PubChem CID149335506
Molecular FormulaC18H31N3O2S
Molecular Weight353.53 g/mol
Exact Mass353.21
IUPAC Name1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea
SMILESCC(C)NCc1ccc(NC(=S)NCCOCCOC(C)C)cc1
InChIInChI=1S/C18H31N3O2S/c1-14(2)20-13-16-5-7-17(8-6-16)21-18(24)19-9-10-22-11-12-23-15(3)4/h5-8,14-15,20H,9-13H2,1-4H3,(H2,19,21,24)
InChIKeyYDDOZOUMPASQSS-UHFFFAOYSA-N
XLogP2.91
TPSA54.55 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.53
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-3-[4-[(propan-2-ylamino)methyl]phenyl]thiourea
CID 134369499
1-[2-(butan-2-yloxymethoxy)ethyl]-3-[4-[2-(methoxymethoxy)ethylcarbamothioylamino]phenyl]thiourea
CID 170374194
1-[4-(difluoromethoxy)phenyl]-3-(3-propan-2-yloxypropyl)thiourea
CID 2108445
1-(3-propan-2-yloxypropyl)-3-[4-(trifluoromethyl)phenyl]thiourea
CID 17312695
N,N'-di(propan-2-yl)ethane-1,2-diamine;N-[2-[2-(propan-2-ylamino)ethoxy]ethyl]propan-2-amine;N-[[4-[4-[(propan-2-ylamino)methyl]phenyl]phenyl]methyl]propan-2-amine
CID 159134090
1-[4-(trifluoromethyl)phenyl]-3-[2-[2-[[4-(trifluoromethyl)phenyl]carbamothioylamino]ethoxy]ethyl]thiourea
CID 132555403
1-(4-cyclopentyloxyphenyl)-3-(3-propan-2-yloxypropyl)thiourea
CID 100608002
1-(4-butylphenyl)-3-(2-ethoxyethyl)thiourea
CID 4665147
1-[4-[(benzylcarbamothioylamino)methyl]phenyl]-3-propan-2-ylurea
CID 43077296
N-[[4-[2-(2-methoxyethoxy)ethoxymethyl]phenyl]methyl]propan-2-amine
CID 104566770
N-[2-[2-[2-[(4-propan-2-ylphenyl)methylamino]ethoxy]ethoxy]ethyl]propan-2-amine
CID 170953319
1-[2-(2-methoxyethoxy)ethyl]-3-propan-2-ylthiourea
CID 115583442

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea?
The IUPAC name of 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea (CID 149335506) is 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea.
What is the SMILES notation for 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea?
The canonical SMILES for 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea is CC(C)NCc1ccc(NC(=S)NCCOCCOC(C)C)cc1.
What is the InChIKey of 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea?
The InChIKey is YDDOZOUMPASQSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O2S/c1-14(2)20-13-16-5-7-17(8-6-16)21-18(24)19-9-10-22-11-12-23-15(3)4/h5-8,14-15,20H,9-13H2,1-4H3,(H2,19,21,24).
What are the key properties of 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea?
1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea has a molecular weight of 353.53 g/mol, XLogP of 2.91, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(propan-2-ylamino)methyl]phenyl]-3-[2-(2-propan-2-yloxyethoxy)ethyl]thiourea is sourced from PubChem (CID 149335506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).