1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea

C13H19IN2OS — CID 3856581

IUPAC1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea
SMILESCC(C)(C)SCCNC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H19IN2OS/c1-13(2,3)18-9-8-15-12(17)16-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyIDFADYMSZJALCO-UHFFFAOYSA-N
MW378.28 g/mol
LogP3.94
Rot. Bonds4

About 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea

1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea (PubChem CID 3856581) has the molecular formula C13H19IN2OS and a molecular weight of 378.28 g/mol. Its IUPAC name is 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea.

Molecular Properties

Compound Name1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea
PubChem CID3856581
Molecular FormulaC13H19IN2OS
Molecular Weight378.28 g/mol
Exact Mass378.03
IUPAC Name1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea
SMILESCC(C)(C)SCCNC(=O)Nc1ccc(I)cc1
InChIInChI=1S/C13H19IN2OS/c1-13(2,3)18-9-8-15-12(17)16-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H2,15,16,17)
InChIKeyIDFADYMSZJALCO-UHFFFAOYSA-N
XLogP3.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.28
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-iodophenyl)-3-(3-oxobutyl)urea
CID 108895214
1-(2-tert-butylsulfanylethyl)-3-(3-chlorophenyl)urea
CID 3884756
4-[(4-iodophenyl)carbamoylamino]butanoic acid
CID 61185530
1-(4-iodophenyl)-3-(2,2,2-trifluoroethyl)urea
CID 47252527
2-[(4-iodophenyl)carbamoylamino]acetic acid
CID 43445581
1-(2-tert-butylsulfanylethyl)-3-[4-(diethylamino)phenyl]thiourea
CID 3336288
1-[2-(4-fluorophenyl)ethyl]-3-(4-iodophenyl)urea
CID 47154313
2-[2-[(4-iodophenyl)carbamoylamino]ethoxy]acetic acid
CID 79463530
1-(cyclopropylmethyl)-3-(4-iodophenyl)urea
CID 47032047
1-[2-(2-bromophenyl)ethyl]-3-(4-iodophenyl)urea
CID 108900609
N-(4-iodophenyl)acetamide
CID 12147
2-[[2-(tert-butylamino)-2-oxoethyl]-methylamino]-N-(4-iodophenyl)acetamide
CID 8756770

Frequently Asked Questions

What is the IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea?
The IUPAC name of 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea (CID 3856581) is 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea.
What is the SMILES notation for 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea?
The canonical SMILES for 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea is CC(C)(C)SCCNC(=O)Nc1ccc(I)cc1.
What is the InChIKey of 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea?
The InChIKey is IDFADYMSZJALCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN2OS/c1-13(2,3)18-9-8-15-12(17)16-11-6-4-10(14)5-7-11/h4-7H,8-9H2,1-3H3,(H2,15,16,17).
What are the key properties of 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea?
1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea has a molecular weight of 378.28 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-tert-butylsulfanylethyl)-3-(4-iodophenyl)urea is sourced from PubChem (CID 3856581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).