1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea

C16H21N5S2 — CID 25197356

IUPAC1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(-c2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C16H21N5S2/c1-17-15(22)18-13-9-7-11(8-10-13)14-20-21-16(23-14)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,21)(H2,17,18,22)
InChIKeyAOMRKHMENWHWEZ-UHFFFAOYSA-N
MW347.51 g/mol
LogP3.87
Rot. Bonds4

About 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea

1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea (PubChem CID 25197356) has the molecular formula C16H21N5S2 and a molecular weight of 347.51 g/mol. Its IUPAC name is 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea.

Molecular Properties

Compound Name1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea
PubChem CID25197356
Molecular FormulaC16H21N5S2
Molecular Weight347.51 g/mol
Exact Mass347.12
IUPAC Name1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea
SMILESCNC(=S)Nc1ccc(-c2nnc(NC3CCCCC3)s2)cc1
InChIInChI=1S/C16H21N5S2/c1-17-15(22)18-13-9-7-11(8-10-13)14-20-21-16(23-14)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,21)(H2,17,18,22)
InChIKeyAOMRKHMENWHWEZ-UHFFFAOYSA-N
XLogP3.87
TPSA61.87 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.51
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea?
The IUPAC name of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea (CID 25197356) is 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea.
What is the SMILES notation for 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea?
The canonical SMILES for 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea is CNC(=S)Nc1ccc(-c2nnc(NC3CCCCC3)s2)cc1.
What is the InChIKey of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea?
The InChIKey is AOMRKHMENWHWEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5S2/c1-17-15(22)18-13-9-7-11(8-10-13)14-20-21-16(23-14)19-12-5-3-2-4-6-12/h7-10,12H,2-6H2,1H3,(H,19,21)(H2,17,18,22).
What are the key properties of 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea?
1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea has a molecular weight of 347.51 g/mol, XLogP of 3.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-(cyclohexylamino)-1,3,4-thiadiazol-2-yl]phenyl]-3-methylthiourea is sourced from PubChem (CID 25197356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).