1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea

C21H27ClN2OS — CID 3754308

IUPAC1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea
SMILESCC(C)CCCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C21H27ClN2OS/c1-16(2)8-6-7-13-25-20-12-11-17(14-19(20)22)15-23-21(26)24-18-9-4-3-5-10-18/h3-5,9-12,14,16H,6-8,13,15H2,1-2H3,(H2,23,24,26)
InChIKeyVKJANHXTGIEUPY-UHFFFAOYSA-N
MW390.98 g/mol
LogP6.03
Rot. Bonds9

About 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea

1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea (PubChem CID 3754308) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea
PubChem CID3754308
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea
SMILESCC(C)CCCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl
InChIInChI=1S/C21H27ClN2OS/c1-16(2)8-6-7-13-25-20-12-11-17(14-19(20)22)15-23-21(26)24-18-9-4-3-5-10-18/h3-5,9-12,14,16H,6-8,13,15H2,1-2H3,(H2,23,24,26)
InChIKeyVKJANHXTGIEUPY-UHFFFAOYSA-N
XLogP6.03
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-chloro-4-(2-methylpropoxy)phenyl]methyl]-3-phenylthiourea
CID 823221
[3-chloro-4-(4-methylpentoxy)phenyl]methanol
CID 83159020
1-[(3-ethoxy-4-methoxyphenyl)methyl]-3-phenylthiourea
CID 100747920
1-[(3-chloro-4-pentoxyphenyl)methyl]-2-phenylhydrazine
CID 169384780
1-[2-(2-chlorophenoxy)ethyl]-3-phenylthiourea
CID 4592854
1-[3-chloro-4-(3-phenoxypropoxy)phenyl]-N-methylmethanamine
CID 62936941
1-[(2-chloro-4,5-dimethoxyphenyl)methyl]-3-phenylthiourea
CID 54785560
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
3-[2-chloro-4-[(2-methylpropylamino)methyl]phenoxy]propan-1-ol
CID 63056516
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
1-benzyl-3-(3,4-dipropoxyphenyl)thiourea
CID 8660330
[amino-[[3-chloro-4-(7-methyloctoxy)phenyl]methylazaniumylidene]methyl]-(diaminomethylidene)azanium
CID 7211016

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea?
The IUPAC name of 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea (CID 3754308) is 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea?
The canonical SMILES for 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea is CC(C)CCCCOc1ccc(CNC(=S)Nc2ccccc2)cc1Cl.
What is the InChIKey of 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea?
The InChIKey is VKJANHXTGIEUPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2OS/c1-16(2)8-6-7-13-25-20-12-11-17(14-19(20)22)15-23-21(26)24-18-9-4-3-5-10-18/h3-5,9-12,14,16H,6-8,13,15H2,1-2H3,(H2,23,24,26).
What are the key properties of 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea?
1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea has a molecular weight of 390.98 g/mol, XLogP of 6.03, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-chloro-4-(5-methylhexoxy)phenyl]methyl]-3-phenylthiourea is sourced from PubChem (CID 3754308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).