1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea

C13H18N2S2 — CID 115693774

IUPAC1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea
SMILESCC1(CNC(=S)Nc2ccccc2)CCCS1
InChIInChI=1S/C13H18N2S2/c1-13(8-5-9-17-13)10-14-12(16)15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,14,15,16)
InChIKeyRTCWJIHFJQNSEM-UHFFFAOYSA-N
MW266.43 g/mol
LogP3.26
Rot. Bonds3

About 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea

1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea (PubChem CID 115693774) has the molecular formula C13H18N2S2 and a molecular weight of 266.43 g/mol. Its IUPAC name is 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea.

Molecular Properties

Compound Name1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea
PubChem CID115693774
Molecular FormulaC13H18N2S2
Molecular Weight266.43 g/mol
Exact Mass266.09
IUPAC Name1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea
SMILESCC1(CNC(=S)Nc2ccccc2)CCCS1
InChIInChI=1S/C13H18N2S2/c1-13(8-5-9-17-13)10-14-12(16)15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,14,15,16)
InChIKeyRTCWJIHFJQNSEM-UHFFFAOYSA-N
XLogP3.26
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.43
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-methylpropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693770
2-[N-[(2-methylthiolan-2-yl)methylcarbamoyl]anilino]acetic acid
CID 80743642
2-amino-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80725565
N-[(2-methylthiolan-2-yl)methyl]-1-phenylethanamine
CID 80527826
3-[[(2R)-2-methylthiolan-2-yl]methylcarbamoyl]benzoic acid
CID 124592899
1-methyl-3-[(2-methylthiolan-2-yl)methyl]urea
CID 115693906
N-[(2-methylthiolan-2-yl)methyl]thiophene-2-carboxamide
CID 80528767
4-(aminomethyl)-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80736770
1-(3-ethoxypropyl)-3-[(2-methylthiolan-2-yl)methyl]thiourea
CID 115693766
2-amino-6-methyl-N-[(2-methylthiolan-2-yl)methyl]benzamide
CID 80726810
methyl N-[(2-methylthiolan-2-yl)methyl]carbamate
CID 115694296
2-amino-N-[(2-methylthiolan-2-yl)methyl]quinoline-4-carboxamide
CID 80743131

Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea?
The IUPAC name of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea (CID 115693774) is 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea.
What is the SMILES notation for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea?
The canonical SMILES for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea is CC1(CNC(=S)Nc2ccccc2)CCCS1.
What is the InChIKey of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea?
The InChIKey is RTCWJIHFJQNSEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2S2/c1-13(8-5-9-17-13)10-14-12(16)15-11-6-3-2-4-7-11/h2-4,6-7H,5,8-10H2,1H3,(H2,14,15,16).
What are the key properties of 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea?
1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea has a molecular weight of 266.43 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylthiolan-2-yl)methyl]-3-phenylthiourea is sourced from PubChem (CID 115693774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).